N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine

C70H90Cl3F6N17O8S — CID 158868544

IUPACN-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine
SMILESCC[C@H]1CN(c2ncc(NC3=NS(=O)(=O)N/C3=N\C3CC3)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.CC[C@H]1CN(c2ncc([N+](=O)[O-])cc2Cl)CCN1C1CCCCC1.CC[C@H]1CN(c2ncc([N+](=O)[O-])cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C29H36ClF3N8O3S.C24H29ClF3N5O3.C17H25ClN4O2/c1-2-22-18-40(28-25(30)15-21(16-34-28)36-27-26(35-20-5-6-20)37-45(42,43)38-27)13-14-41(22)23-9-11-39(12-10-23)17-19-3-7-24(8-4-19)44-29(31,32)33;1-2-18-16-31(23-22(25)13-20(14-29-23)33(34)35)11-12-32(18)19-7-9-30(10-8-19)15-17-3-5-21(6-4-17)36-24(26,27)28;1-2-13-12-20(8-9-21(13)14-6-4-3-5-7-14)17-16(18)10-15(11-19-17)22(23)24/h3-4,7-8,15-16,20,22-23H,2,5-6,9-14,17-18H2,1H3,(H,35,37)(H,36,38);3-6,13-14,18-19H,2,7-12,15-16H2,1H3;10-11,13-14H,2-9,12H2,1H3/t22-;18-;13-/m000/s1
InChIKeyJBNZBRGORHELSW-NRMUPTLBSA-N
MW1550.01 g/mol
LogP13.40
Rot. Bonds19

About N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine

N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine (PubChem CID 158868544) has the molecular formula C70H90Cl3F6N17O8S and a molecular weight of 1550.01 g/mol. Its IUPAC name is N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine.

Molecular Properties

Compound NameN-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine
PubChem CID158868544
Molecular FormulaC70H90Cl3F6N17O8S
Molecular Weight1550.01 g/mol
Exact Mass1547.58
IUPAC NameN-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine
SMILESCC[C@H]1CN(c2ncc(NC3=NS(=O)(=O)N/C3=N\C3CC3)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.CC[C@H]1CN(c2ncc([N+](=O)[O-])cc2Cl)CCN1C1CCCCC1.CC[C@H]1CN(c2ncc([N+](=O)[O-])cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C29H36ClF3N8O3S.C24H29ClF3N5O3.C17H25ClN4O2/c1-2-22-18-40(28-25(30)15-21(16-34-28)36-27-26(35-20-5-6-20)37-45(42,43)38-27)13-14-41(22)23-9-11-39(12-10-23)17-19-3-7-24(8-4-19)44-29(31,32)33;1-2-18-16-31(23-22(25)13-20(14-29-23)33(34)35)11-12-32(18)19-7-9-30(10-8-19)15-17-3-5-21(6-4-17)36-24(26,27)28;1-2-13-12-20(8-9-21(13)14-6-4-3-5-7-14)17-16(18)10-15(11-19-17)22(23)24/h3-4,7-8,15-16,20,22-23H,2,5-6,9-14,17-18H2,1H3,(H,35,37)(H,36,38);3-6,13-14,18-19H,2,7-12,15-16H2,1H3;10-11,13-14H,2-9,12H2,1H3/t22-;18-;13-/m000/s1
InChIKeyJBNZBRGORHELSW-NRMUPTLBSA-N
XLogP13.40
TPSA252.25 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001550.01
LogP ≤ 513.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine with MolForge

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Related Compounds

N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridin-3-yl]methanesulfonamide
CID 11853696
5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-methylperoxysulfanylpyridin-3-amine
CID 57762100
4-N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridin-3-yl]-3-N,3-N-dimethyl-1,1-dioxo-1,2,5-thiadiazole-3,4-diamine
CID 57762177
3-N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridin-3-yl]-1,1-dioxo-1,2,5-thiadiazole-3,4-diamine
CID 57762318
(2S)-4-(3-chloro-5-nitropyridin-2-yl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine
CID 57762340
N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridin-3-yl]-4-morpholin-4-yl-1,1-dioxo-1,2,5-thiadiazol-3-amine
CID 57762346
2-N'-[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-1-N'-cyclopropylethanediimidamide
CID 68246679
4-(3-Chloro-5-nitropyridin-2-yl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine
CID 68246682
N-[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridin-3-yl]methanesulfonamide
CID 68246693
4-(5-(1-amino-2,2,2-trifluoroethyl)-2-(6-methoxypyridin-3-ylamino)pyridin-3-yl)-N,N-bis(4-methoxybenzyl)-6-methyl-1,3,5-triazin-2-amine 4-(5-(1-chloro-2,2,2-trifluoroethyl)-2-(6-methoxypyridin-3-ylamino)pyridin-3-yl)-N,N-bis(4-methoxybenzyl)-6-methyl-1,3,5-triazin-2-amine
CID 86647073
1-[4-(4-Chlorophenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine
CID 91294787
N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridin-3-yl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine
CID 135407956

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine?
The IUPAC name of N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine (CID 158868544) is N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine.
What is the SMILES notation for N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine?
The canonical SMILES for N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine is CC[C@H]1CN(c2ncc(NC3=NS(=O)(=O)N/C3=N\C3CC3)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.CC[C@H]1CN(c2ncc([N+](=O)[O-])cc2Cl)CCN1C1CCCCC1.CC[C@H]1CN(c2ncc([N+](=O)[O-])cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine?
The InChIKey is JBNZBRGORHELSW-NRMUPTLBSA-N. The full InChI is InChI=1S/C29H36ClF3N8O3S.C24H29ClF3N5O3.C17H25ClN4O2/c1-2-22-18-40(28-25(30)15-21(16-34-28)36-27-26(35-20-5-6-20)37-45(42,43)38-27)13-14-41(22)23-9-11-39(12-10-23)17-19-3-7-24(8-4-19)44-29(31,32)33;1-2-18-16-31(23-22(25)13-20(14-29-23)33(34)35)11-12-32(18)19-7-9-30(10-8-19)15-17-3-5-21(6-4-17)36-24(26,27)28;1-2-13-12-20(8-9-21(13)14-6-4-3-5-7-14)17-16(18)10-15(11-19-17)22(23)24/h3-4,7-8,15-16,20,22-23H,2,5-6,9-14,17-18H2,1H3,(H,35,37)(H,36,38);3-6,13-14,18-19H,2,7-12,15-16H2,1H3;10-11,13-14H,2-9,12H2,1H3/t22-;18-;13-/m000/s1.
What are the key properties of N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine?
N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine has a molecular weight of 1550.01 g/mol, XLogP of 13.40, 19 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine is sourced from PubChem (CID 158868544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).