N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide)

C74H98Cl4F7N15O8S3 — CID 159977152

IUPACN-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide)
SMILESCC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/2C25H33ClF3N5O3S.C24H32Cl2FN5O2S/c2*1-3-20-17-33(24-23(26)14-19(15-30-24)31-38(2,35)36)12-13-34(20)21-8-10-32(11-9-21)16-18-4-6-22(7-5-18)37-25(27,28)29;1-3-20-16-31(24-22(26)13-19(14-28-24)29-35(2,33)34)10-11-32(20)21-6-8-30(9-7-21)15-17-4-5-18(25)12-23(17)27/h2*4-7,14-15,20-21,31H,3,8-13,16-17H2,1-2H3;4-5,12-14,20-21,29H,3,6-11,15-16H2,1-2H3/t3*20-/m000/s1
InChIKeyOFHLGDOAQHDQIX-IEISWNCNSA-N
MW1696.69 g/mol
LogP13.60
Rot. Bonds23

About N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide)

N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide) (PubChem CID 159977152) has the molecular formula C74H98Cl4F7N15O8S3 and a molecular weight of 1696.69 g/mol. Its IUPAC name is N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide).

Molecular Properties

Compound NameN-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide)
PubChem CID159977152
Molecular FormulaC74H98Cl4F7N15O8S3
Molecular Weight1696.69 g/mol
Exact Mass1693.55
IUPAC NameN-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide)
SMILESCC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/2C25H33ClF3N5O3S.C24H32Cl2FN5O2S/c2*1-3-20-17-33(24-23(26)14-19(15-30-24)31-38(2,35)36)12-13-34(20)21-8-10-32(11-9-21)16-18-4-6-22(7-5-18)37-25(27,28)29;1-3-20-16-31(24-22(26)13-19(14-28-24)29-35(2,33)34)10-11-32(20)21-6-8-30(9-7-21)15-17-4-5-18(25)12-23(17)27/h2*4-7,14-15,20-21,31H,3,8-13,16-17H2,1-2H3;4-5,12-14,20-21,29H,3,6-11,15-16H2,1-2H3/t3*20-/m000/s1
InChIKeyOFHLGDOAQHDQIX-IEISWNCNSA-N
XLogP13.60
TPSA224.80 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001696.69
LogP ≤ 513.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Analyze N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide) 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
N-[5-chloro-6-[(3S)-4-[1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridin-3-yl]methanesulfonamide
CID 11853698
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
N-[5-chloro-6-[(3S)-4-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide
CID 57762208
N-[5-chloro-6-[(3S)-3-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridin-3-yl]methanesulfonamide
CID 57762251
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
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
4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
CID 66599967
4-(2-(5-fluoro-6-methoxypyridin-3-ylamino)-5-(1-(4-(methylsulfonyl)piperazin-1-yl)ethyl)pyridin-3-yl)-N,N-bis(4-methoxybenzyl)-6-methyl-1,3,5-triazin-2-amine
CID 66600125
4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
CID 66600530
(R)-4-(2-(5-fluoro-6-methoxypyridin-3-ylamino)-5-(1-(4-(methylsulfonyl)piperazin-1-yl)ethyl)pyridin-3-yl)-N,N-bis(4-methoxybenzyl)-6-methyl-1,3,5-triazin-2-amine
CID 66611252

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide)?
The IUPAC name of N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide) (CID 159977152) is N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide).
What is the SMILES notation for N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide)?
The canonical SMILES for N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide) is CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide)?
The InChIKey is OFHLGDOAQHDQIX-IEISWNCNSA-N. The full InChI is InChI=1S/2C25H33ClF3N5O3S.C24H32Cl2FN5O2S/c2*1-3-20-17-33(24-23(26)14-19(15-30-24)31-38(2,35)36)12-13-34(20)21-8-10-32(11-9-21)16-18-4-6-22(7-5-18)37-25(27,28)29;1-3-20-16-31(24-22(26)13-19(14-28-24)29-35(2,33)34)10-11-32(20)21-6-8-30(9-7-21)15-17-4-5-18(25)12-23(17)27/h2*4-7,14-15,20-21,31H,3,8-13,16-17H2,1-2H3;4-5,12-14,20-21,29H,3,6-11,15-16H2,1-2H3/t3*20-/m000/s1.
What are the key properties of N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide)?
N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide) has a molecular weight of 1696.69 g/mol, XLogP of 13.60, 23 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;bis(N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide) is sourced from PubChem (CID 159977152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).