trans-(1R,2R)-N-[cyano-(2-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide

C28H33FN4O3 — CID 10051341

IUPACtrans-(1R,2R)-N-[cyano-(2-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCOc1ccccc1C(C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C28H33FN4O3/c1-36-26-9-5-4-8-24(26)25(18-30)31-27(34)22-6-2-3-7-23(22)28(35)33-16-14-32(15-17-33)19-20-10-12-21(29)13-11-20/h4-5,8-13,22-23,25H,2-3,6-7,14-17,19H2,1H3,(H,31,34)/t22-,23-,25?/m1/s1
InChIKeyVBPPTMDMNMVDMW-PSJAQFSKSA-N
MW492.60 g/mol
LogP3.67
Rot. Bonds7

About trans-(1R,2R)-N-[cyano-(2-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-[cyano-(2-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 10051341) has the molecular formula C28H33FN4O3 and a molecular weight of 492.60 g/mol. Its IUPAC name is trans-(1R,2R)-N-[cyano-(2-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[cyano-(2-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide
PubChem CID10051341
Molecular FormulaC28H33FN4O3
Molecular Weight492.60 g/mol
Exact Mass492.25
IUPAC Nametrans-(1R,2R)-N-[cyano-(2-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCOc1ccccc1C(C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C28H33FN4O3/c1-36-26-9-5-4-8-24(26)25(18-30)31-27(34)22-6-2-3-7-23(22)28(35)33-16-14-32(15-17-33)19-20-10-12-21(29)13-11-20/h4-5,8-13,22-23,25H,2-3,6-7,14-17,19H2,1H3,(H,31,34)/t22-,23-,25?/m1/s1
InChIKeyVBPPTMDMNMVDMW-PSJAQFSKSA-N
XLogP3.67
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze trans-(1R,2R)-N-[cyano-(2-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[cyano-(2-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[cyano-(2-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide (CID 10051341) is trans-(1R,2R)-N-[cyano-(2-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[cyano-(2-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[cyano-(2-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide is COc1ccccc1C(C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of trans-(1R,2R)-N-[cyano-(2-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is VBPPTMDMNMVDMW-PSJAQFSKSA-N. The full InChI is InChI=1S/C28H33FN4O3/c1-36-26-9-5-4-8-24(26)25(18-30)31-27(34)22-6-2-3-7-23(22)28(35)33-16-14-32(15-17-33)19-20-10-12-21(29)13-11-20/h4-5,8-13,22-23,25H,2-3,6-7,14-17,19H2,1H3,(H,31,34)/t22-,23-,25?/m1/s1.
What are the key properties of trans-(1R,2R)-N-[cyano-(2-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-[cyano-(2-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[cyano-(2-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 10051341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).