trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide

C23H29FN4O4S — CID 70274832

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)c(F)c1
InChIInChI=1S/C23H29FN4O4S/c1-33(31,32)16-6-7-20(19(24)14-16)27-10-12-28(13-11-27)22(30)18-5-3-2-4-17(18)21(29)26-23(15-25)8-9-23/h6-7,14,17-18H,2-5,8-13H2,1H3,(H,26,29)/t17-,18-/m1/s1
InChIKeyRPTUTOPXGKLMHQ-QZTJIDSGSA-N
MW476.57 g/mol
LogP1.86
Rot. Bonds5

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 70274832) has the molecular formula C23H29FN4O4S and a molecular weight of 476.57 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
PubChem CID70274832
Molecular FormulaC23H29FN4O4S
Molecular Weight476.57 g/mol
Exact Mass476.19
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)c(F)c1
InChIInChI=1S/C23H29FN4O4S/c1-33(31,32)16-6-7-20(19(24)14-16)27-10-12-28(13-11-27)22(30)18-5-3-2-4-17(18)21(29)26-23(15-25)8-9-23/h6-7,14,17-18H,2-5,8-13H2,1H3,(H,26,29)/t17-,18-/m1/s1
InChIKeyRPTUTOPXGKLMHQ-QZTJIDSGSA-N
XLogP1.86
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (CID 70274832) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is CS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)c(F)c1.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is RPTUTOPXGKLMHQ-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H29FN4O4S/c1-33(31,32)16-6-7-20(19(24)14-16)27-10-12-28(13-11-27)22(30)18-5-3-2-4-17(18)21(29)26-23(15-25)8-9-23/h6-7,14,17-18H,2-5,8-13H2,1H3,(H,26,29)/t17-,18-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 476.57 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 70274832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).