N-[3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide

C32H39F2N3O3 — CID 135330026

IUPACN-[3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnn(C(F)F)c4)c3)CC2)cc1C
InChIInChI=1S/C32H39F2N3O3/c1-21-16-26(12-15-30(21)40-2)23-8-6-22(7-9-23)19-36(31(39)24-10-13-29(38)14-11-24)28-5-3-4-25(17-28)27-18-35-37(20-27)32(33)34/h3-5,12,15-18,20,22-24,29,32,38H,6-11,13-14,19H2,1-2H3
InChIKeyQAOCGMOZEGDILY-UHFFFAOYSA-N
MW551.68 g/mol
LogP7.12
Rot. Bonds8

About N-[3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide

N-[3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (PubChem CID 135330026) has the molecular formula C32H39F2N3O3 and a molecular weight of 551.68 g/mol. Its IUPAC name is N-[3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
PubChem CID135330026
Molecular FormulaC32H39F2N3O3
Molecular Weight551.68 g/mol
Exact Mass551.30
IUPAC NameN-[3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnn(C(F)F)c4)c3)CC2)cc1C
InChIInChI=1S/C32H39F2N3O3/c1-21-16-26(12-15-30(21)40-2)23-8-6-22(7-9-23)19-36(31(39)24-10-13-29(38)14-11-24)28-5-3-4-25(17-28)27-18-35-37(20-27)32(33)34/h3-5,12,15-18,20,22-24,29,32,38H,6-11,13-14,19H2,1-2H3
InChIKeyQAOCGMOZEGDILY-UHFFFAOYSA-N
XLogP7.12
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (CID 135330026) is N-[3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnn(C(F)F)c4)c3)CC2)cc1C.
What is the InChIKey of N-[3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is QAOCGMOZEGDILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2N3O3/c1-21-16-26(12-15-30(21)40-2)23-8-6-22(7-9-23)19-36(31(39)24-10-13-29(38)14-11-24)28-5-3-4-25(17-28)27-18-35-37(20-27)32(33)34/h3-5,12,15-18,20,22-24,29,32,38H,6-11,13-14,19H2,1-2H3.
What are the key properties of N-[3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
N-[3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 551.68 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 135330026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).