trans-(1R,2R)-N-(1-cyanocyclopropyl)-5,5-difluoro-2-[2-(4-fluorophenyl)-5-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide

C32H32F3N5O4S2 — CID 118009470

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-5,5-difluoro-2-[2-(4-fluorophenyl)-5-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)N1CCN(C(=O)c2ccc(-c3sc(-c4ccc(F)cc4)nc3[C@@H]3CCC(F)(F)C[C@H]3C(=O)NC3(C#N)CC3)cc2)CC1
InChIInChI=1S/C32H32F3N5O4S2/c1-46(43,44)40-16-14-39(15-17-40)30(42)22-4-2-20(3-5-22)27-26(37-29(45-27)21-6-8-23(33)9-7-21)24-10-11-32(34,35)18-25(24)28(41)38-31(19-36)12-13-31/h2-9,24-25H,10-18H2,1H3,(H,38,41)/t24-,25-/m1/s1
InChIKeyVBUWTVXMFZYDTP-JWQCQUIFSA-N
MW671.77 g/mol
LogP5.02
Rot. Bonds7

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-5,5-difluoro-2-[2-(4-fluorophenyl)-5-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-5,5-difluoro-2-[2-(4-fluorophenyl)-5-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (PubChem CID 118009470) has the molecular formula C32H32F3N5O4S2 and a molecular weight of 671.77 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-5,5-difluoro-2-[2-(4-fluorophenyl)-5-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-5,5-difluoro-2-[2-(4-fluorophenyl)-5-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
PubChem CID118009470
Molecular FormulaC32H32F3N5O4S2
Molecular Weight671.77 g/mol
Exact Mass671.18
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-5,5-difluoro-2-[2-(4-fluorophenyl)-5-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)N1CCN(C(=O)c2ccc(-c3sc(-c4ccc(F)cc4)nc3[C@@H]3CCC(F)(F)C[C@H]3C(=O)NC3(C#N)CC3)cc2)CC1
InChIInChI=1S/C32H32F3N5O4S2/c1-46(43,44)40-16-14-39(15-17-40)30(42)22-4-2-20(3-5-22)27-26(37-29(45-27)21-6-8-23(33)9-7-21)24-10-11-32(34,35)18-25(24)28(41)38-31(19-36)12-13-31/h2-9,24-25H,10-18H2,1H3,(H,38,41)/t24-,25-/m1/s1
InChIKeyVBUWTVXMFZYDTP-JWQCQUIFSA-N
XLogP5.02
TPSA123.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.77
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazol-4-yl]-5,5-difluorocyclohexane-1-carboxamide
CID 140735263
N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-5,5-difluorocyclohexane-1-carboxamide
CID 118011070
(1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
CID 118008928
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-methyl-5-(4-morpholin-4-ylphenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118016946
N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 123204545
cis-(2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
CID 166839714
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118009213
(1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
CID 118009500
N-(1-cyanocyclopropyl)-2-[2-(3-cyanophenyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 140735278
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(2-cyano-4-methylphenyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118009025
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118008819
3-[4-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-2-(4-fluorophenyl)-1,3-thiazol-5-yl]phenyl]-N-methylazetidine-1-carboxamide
CID 159030062

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-5,5-difluoro-2-[2-(4-fluorophenyl)-5-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-5,5-difluoro-2-[2-(4-fluorophenyl)-5-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (CID 118009470) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-5,5-difluoro-2-[2-(4-fluorophenyl)-5-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-5,5-difluoro-2-[2-(4-fluorophenyl)-5-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-5,5-difluoro-2-[2-(4-fluorophenyl)-5-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is CS(=O)(=O)N1CCN(C(=O)c2ccc(-c3sc(-c4ccc(F)cc4)nc3[C@@H]3CCC(F)(F)C[C@H]3C(=O)NC3(C#N)CC3)cc2)CC1.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-5,5-difluoro-2-[2-(4-fluorophenyl)-5-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
The InChIKey is VBUWTVXMFZYDTP-JWQCQUIFSA-N. The full InChI is InChI=1S/C32H32F3N5O4S2/c1-46(43,44)40-16-14-39(15-17-40)30(42)22-4-2-20(3-5-22)27-26(37-29(45-27)21-6-8-23(33)9-7-21)24-10-11-32(34,35)18-25(24)28(41)38-31(19-36)12-13-31/h2-9,24-25H,10-18H2,1H3,(H,38,41)/t24-,25-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-5,5-difluoro-2-[2-(4-fluorophenyl)-5-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-5,5-difluoro-2-[2-(4-fluorophenyl)-5-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide has a molecular weight of 671.77 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-5,5-difluoro-2-[2-(4-fluorophenyl)-5-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118009470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).