CID 142117260

C37H51FN4O3S2 — CID 142117260

IUPAC—
SMILESC=CC1=C(C=C)C2CC1C(N)C2C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C2CCCCC2)CC1.S=S
InChIInChI=1S/C37H51FN4O3.S2/c1-6-26-27(7-2)29-22-28(26)31(32(29)39)33(43)40-30(21-23-13-15-25(38)16-14-23)34(44)42-19-17-37(18-20-42,24-11-9-8-10-12-24)35(45)41-36(3,4)5;1-2/h6-7,13-16,24,28-32H,1-2,8-12,17-22,39H2,3-5H3,(H,40,43)(H,41,45);/t28?,29?,30-,31?,32?;/m1./s1
InChIKeyLJFCPOIBVGJBPF-JJWCPQPYSA-N
MW682.97 g/mol
LogP5.21
Rot. Bonds9

About CID 142117260

CID 142117260 (PubChem CID 142117260) has the molecular formula C37H51FN4O3S2 and a molecular weight of 682.97 g/mol.

Molecular Properties

Compound NameCID 142117260
PubChem CID142117260
Molecular FormulaC37H51FN4O3S2
Molecular Weight682.97 g/mol
Exact Mass682.34
IUPAC Name—
SMILESC=CC1=C(C=C)C2CC1C(N)C2C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C2CCCCC2)CC1.S=S
InChIInChI=1S/C37H51FN4O3.S2/c1-6-26-27(7-2)29-22-28(26)31(32(29)39)33(43)40-30(21-23-13-15-25(38)16-14-23)34(44)42-19-17-37(18-20-42,24-11-9-8-10-12-24)35(45)41-36(3,4)5;1-2/h6-7,13-16,24,28-32H,1-2,8-12,17-22,39H2,3-5H3,(H,40,43)(H,41,45);/t28?,29?,30-,31?,32?;/m1./s1
InChIKeyLJFCPOIBVGJBPF-JJWCPQPYSA-N
XLogP5.21
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.97
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,4R,6R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-azabicyclo[2.2.2]octane-6-carboxamide
CID 71452720
N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-propan-2-yl-1,4-diazabicyclo[2.2.2]octane-2-carboxamide
CID 10211053
N-tert-butyl-4-cyclohexyl-1-[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]piperidine-4-carboxamide
CID 59877493
(2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;dihydrochloride
CID 90664642
(2S)-4-(2-aminopropanoyl)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide
CID 10211121
N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-1-carboxamide
CID 10053790
(2S,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-cyclopropylpiperazine-2-carboxamide;dihydrochloride
CID 45263244
tert-butyl 6-[[1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 21061068
N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4,5-bis(ethenyl)-1,2,3,6-tetrahydropyridine-2-carboxamide;ethane
CID 142031635
ditert-butyl (2S)-2-[[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-6-propan-2-ylpiperazine-1,4-dicarboxylate
CID 59914012
N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[(2R,4R)-2,4-dimethyl-7-(propan-2-ylamino)heptanoyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxamide
CID 71054159
acetylene;1-[(2R)-2-[3-[(2-amino-3-methylbutyl)-methylamino]propanoylamino]-3-(4-fluorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide
CID 142087592

Frequently Asked Questions

What is the IUPAC name of CID 142117260?
The IUPAC name of CID 142117260 (CID 142117260) is not available.
What is the SMILES notation for CID 142117260?
The canonical SMILES for CID 142117260 is C=CC1=C(C=C)C2CC1C(N)C2C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C2CCCCC2)CC1.S=S.
What is the InChIKey of CID 142117260?
The InChIKey is LJFCPOIBVGJBPF-JJWCPQPYSA-N. The full InChI is InChI=1S/C37H51FN4O3.S2/c1-6-26-27(7-2)29-22-28(26)31(32(29)39)33(43)40-30(21-23-13-15-25(38)16-14-23)34(44)42-19-17-37(18-20-42,24-11-9-8-10-12-24)35(45)41-36(3,4)5;1-2/h6-7,13-16,24,28-32H,1-2,8-12,17-22,39H2,3-5H3,(H,40,43)(H,41,45);/t28?,29?,30-,31?,32?;/m1./s1.
What are the key properties of CID 142117260?
CID 142117260 has a molecular weight of 682.97 g/mol, XLogP of 5.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142117260 is sourced from PubChem (CID 142117260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).