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

C26H29FN4O2 — CID 71460574

IUPACtrans-(1R,2R)-N-[cyano(phenyl)methyl]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESN#CC(NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C26H29FN4O2/c27-20-10-12-21(13-11-20)30-14-16-31(17-15-30)26(33)23-9-5-4-8-22(23)25(32)29-24(18-28)19-6-2-1-3-7-19/h1-3,6-7,10-13,22-24H,4-5,8-9,14-17H2,(H,29,32)/t22-,23-,24?/m1/s1
InChIKeyXTBBBYLRJBRVPZ-YOQGVNIDSA-N
MW448.54 g/mol
LogP3.66
Rot. Bonds5

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

trans-(1R,2R)-N-[cyano(phenyl)methyl]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 71460574) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is trans-(1R,2R)-N-[cyano(phenyl)methyl]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[cyano(phenyl)methyl]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
PubChem CID71460574
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Nametrans-(1R,2R)-N-[cyano(phenyl)methyl]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESN#CC(NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C26H29FN4O2/c27-20-10-12-21(13-11-20)30-14-16-31(17-15-30)26(33)23-9-5-4-8-22(23)25(32)29-24(18-28)19-6-2-1-3-7-19/h1-3,6-7,10-13,22-24H,4-5,8-9,14-17H2,(H,29,32)/t22-,23-,24?/m1/s1
InChIKeyXTBBBYLRJBRVPZ-YOQGVNIDSA-N
XLogP3.66
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[cyano(phenyl)methyl]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[cyano(phenyl)methyl]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (CID 71460574) is trans-(1R,2R)-N-[cyano(phenyl)methyl]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[cyano(phenyl)methyl]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[cyano(phenyl)methyl]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is N#CC(NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of trans-(1R,2R)-N-[cyano(phenyl)methyl]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is XTBBBYLRJBRVPZ-YOQGVNIDSA-N. The full InChI is InChI=1S/C26H29FN4O2/c27-20-10-12-21(13-11-20)30-14-16-31(17-15-30)26(33)23-9-5-4-8-22(23)25(32)29-24(18-28)19-6-2-1-3-7-19/h1-3,6-7,10-13,22-24H,4-5,8-9,14-17H2,(H,29,32)/t22-,23-,24?/m1/s1.
What are the key properties of trans-(1R,2R)-N-[cyano(phenyl)methyl]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-[cyano(phenyl)methyl]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[cyano(phenyl)methyl]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 71460574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).