N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-4-hydroxy-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide

C34H42N4O3 — CID 135329973

IUPACN-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-4-hydroxy-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnn(C(C)C)c4)c3)CC2)cc1C#N
InChIInChI=1S/C34H42N4O3/c1-23(2)38-22-30(20-36-38)27-5-4-6-31(18-27)37(34(40)26-11-14-32(39)15-12-26)21-24-7-9-25(10-8-24)28-13-16-33(41-3)29(17-28)19-35/h4-6,13,16-18,20,22-26,32,39H,7-12,14-15,21H2,1-3H3
InChIKeyRYFFGUUXPMLTCG-UHFFFAOYSA-N
MW554.74 g/mol
LogP6.87
Rot. Bonds8

About N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-4-hydroxy-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide

N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-4-hydroxy-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 135329973) has the molecular formula C34H42N4O3 and a molecular weight of 554.74 g/mol. Its IUPAC name is N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-4-hydroxy-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-4-hydroxy-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide
PubChem CID135329973
Molecular FormulaC34H42N4O3
Molecular Weight554.74 g/mol
Exact Mass554.33
IUPAC NameN-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-4-hydroxy-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnn(C(C)C)c4)c3)CC2)cc1C#N
InChIInChI=1S/C34H42N4O3/c1-23(2)38-22-30(20-36-38)27-5-4-6-31(18-27)37(34(40)26-11-14-32(39)15-12-26)21-24-7-9-25(10-8-24)28-13-16-33(41-3)29(17-28)19-35/h4-6,13,16-18,20,22-26,32,39H,7-12,14-15,21H2,1-3H3
InChIKeyRYFFGUUXPMLTCG-UHFFFAOYSA-N
XLogP6.87
TPSA91.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.74
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-4-hydroxy-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-4-hydroxy-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide (CID 135329973) is N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-4-hydroxy-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-4-hydroxy-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-4-hydroxy-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnn(C(C)C)c4)c3)CC2)cc1C#N.
What is the InChIKey of N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-4-hydroxy-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is RYFFGUUXPMLTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O3/c1-23(2)38-22-30(20-36-38)27-5-4-6-31(18-27)37(34(40)26-11-14-32(39)15-12-26)21-24-7-9-25(10-8-24)28-13-16-33(41-3)29(17-28)19-35/h4-6,13,16-18,20,22-26,32,39H,7-12,14-15,21H2,1-3H3.
What are the key properties of N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-4-hydroxy-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide?
N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-4-hydroxy-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 554.74 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-4-hydroxy-N-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 135329973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).