1-[(1R,2S)-2-[[(3R)-1-(2-cyano-4-pyridinyl)piperidin-3-yl]methyl]cyclohexyl]-3-phenylurea

C25H31N5O — CID 159202649

IUPAC1-[(1R,2S)-2-[[(3R)-1-(2-cyano-4-pyridinyl)piperidin-3-yl]methyl]cyclohexyl]-3-phenylurea
SMILESN#Cc1cc(N2CCC[C@H](C[C@@H]3CCCC[C@H]3NC(=O)Nc3ccccc3)C2)ccn1
InChIInChI=1S/C25H31N5O/c26-17-22-16-23(12-13-27-22)30-14-6-7-19(18-30)15-20-8-4-5-11-24(20)29-25(31)28-21-9-2-1-3-10-21/h1-3,9-10,12-13,16,19-20,24H,4-8,11,14-15,18H2,(H2,28,29,31)/t19-,20+,24-/m1/s1
InChIKeyKPMHAURFCAXBOM-JXALWOEJSA-N
MW417.56 g/mol
LogP4.94
Rot. Bonds5

About 1-[(1R,2S)-2-[[(3R)-1-(2-cyano-4-pyridinyl)piperidin-3-yl]methyl]cyclohexyl]-3-phenylurea

1-[(1R,2S)-2-[[(3R)-1-(2-cyano-4-pyridinyl)piperidin-3-yl]methyl]cyclohexyl]-3-phenylurea (PubChem CID 159202649) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[[(3R)-1-(2-cyano-4-pyridinyl)piperidin-3-yl]methyl]cyclohexyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(1R,2S)-2-[[(3R)-1-(2-cyano-4-pyridinyl)piperidin-3-yl]methyl]cyclohexyl]-3-phenylurea
PubChem CID159202649
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name1-[(1R,2S)-2-[[(3R)-1-(2-cyano-4-pyridinyl)piperidin-3-yl]methyl]cyclohexyl]-3-phenylurea
SMILESN#Cc1cc(N2CCC[C@H](C[C@@H]3CCCC[C@H]3NC(=O)Nc3ccccc3)C2)ccn1
InChIInChI=1S/C25H31N5O/c26-17-22-16-23(12-13-27-22)30-14-6-7-19(18-30)15-20-8-4-5-11-24(20)29-25(31)28-21-9-2-1-3-10-21/h1-3,9-10,12-13,16,19-20,24H,4-8,11,14-15,18H2,(H2,28,29,31)/t19-,20+,24-/m1/s1
InChIKeyKPMHAURFCAXBOM-JXALWOEJSA-N
XLogP4.94
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,2S)-2-[[(3R)-1-(2-cyano-4-pyridinyl)piperidin-3-yl]methyl]cyclohexyl]-3-phenylurea with MolForge

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

Launch Full Analysis

Related Compounds

2-[1-(2-cyano-4-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197733
1-[2-(hydroxymethyl)cyclohexyl]-3-(1-phenylpiperidin-3-yl)urea
CID 111631043
4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyridine-2-carbonitrile
CID 146105794
4-(3-fluoropiperidin-1-yl)pyridine-2-carbonitrile
CID 126772752
N-tert-butyl-1-(2-cyano-4-pyridinyl)piperidine-3-carboxamide
CID 172880720
4-[3-(triazol-1-yl)piperidin-1-yl]pyridine-2-carbonitrile
CID 128901667
3-[2-[[(1R,2S)-2-[[(3R)-1-(5-cyanopyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide
CID 147789775
methyl N-[3-[2-[[(1R,2S)-2-[[(3R)-1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate
CID 147355002
2-fluoro-4-[(3R)-3-[[(1S,2R)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]methyl]piperidin-1-yl]benzonitrile
CID 162261117
3-[1-(2-cyano-4-pyridinyl)piperidin-4-yl]propanoic acid
CID 62924471
4-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-2-carbonitrile
CID 104892898
tert-butyl (Z)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate;tert-butyl (E)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate
CID 160528172

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[[(3R)-1-(2-cyano-4-pyridinyl)piperidin-3-yl]methyl]cyclohexyl]-3-phenylurea?
The IUPAC name of 1-[(1R,2S)-2-[[(3R)-1-(2-cyano-4-pyridinyl)piperidin-3-yl]methyl]cyclohexyl]-3-phenylurea (CID 159202649) is 1-[(1R,2S)-2-[[(3R)-1-(2-cyano-4-pyridinyl)piperidin-3-yl]methyl]cyclohexyl]-3-phenylurea.
What is the SMILES notation for 1-[(1R,2S)-2-[[(3R)-1-(2-cyano-4-pyridinyl)piperidin-3-yl]methyl]cyclohexyl]-3-phenylurea?
The canonical SMILES for 1-[(1R,2S)-2-[[(3R)-1-(2-cyano-4-pyridinyl)piperidin-3-yl]methyl]cyclohexyl]-3-phenylurea is N#Cc1cc(N2CCC[C@H](C[C@@H]3CCCC[C@H]3NC(=O)Nc3ccccc3)C2)ccn1.
What is the InChIKey of 1-[(1R,2S)-2-[[(3R)-1-(2-cyano-4-pyridinyl)piperidin-3-yl]methyl]cyclohexyl]-3-phenylurea?
The InChIKey is KPMHAURFCAXBOM-JXALWOEJSA-N. The full InChI is InChI=1S/C25H31N5O/c26-17-22-16-23(12-13-27-22)30-14-6-7-19(18-30)15-20-8-4-5-11-24(20)29-25(31)28-21-9-2-1-3-10-21/h1-3,9-10,12-13,16,19-20,24H,4-8,11,14-15,18H2,(H2,28,29,31)/t19-,20+,24-/m1/s1.
What are the key properties of 1-[(1R,2S)-2-[[(3R)-1-(2-cyano-4-pyridinyl)piperidin-3-yl]methyl]cyclohexyl]-3-phenylurea?
1-[(1R,2S)-2-[[(3R)-1-(2-cyano-4-pyridinyl)piperidin-3-yl]methyl]cyclohexyl]-3-phenylurea has a molecular weight of 417.56 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[[(3R)-1-(2-cyano-4-pyridinyl)piperidin-3-yl]methyl]cyclohexyl]-3-phenylurea is sourced from PubChem (CID 159202649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).