N-[3-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide

C33H41F2N3O3 — CID 135329985

IUPACN-[3-[1-(2,2-difluoroethyl)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(CC(F)F)c4)c3)CC2)cc1C
InChIInChI=1S/C33H41F2N3O3/c1-22-16-27(12-15-31(22)41-2)24-8-6-23(7-9-24)19-38(33(40)25-10-13-30(39)14-11-25)29-5-3-4-26(17-29)28-18-36-37(20-28)21-32(34)35/h3-5,12,15-18,20,23-25,30,32,39H,6-11,13-14,19,21H2,1-2H3
InChIKeyUIVAPHKVHKISKR-UHFFFAOYSA-N
MW565.71 g/mol
LogP6.99
Rot. Bonds9

About N-[3-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide

N-[3-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (PubChem CID 135329985) has the molecular formula C33H41F2N3O3 and a molecular weight of 565.71 g/mol. Its IUPAC name is N-[3-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
PubChem CID135329985
Molecular FormulaC33H41F2N3O3
Molecular Weight565.71 g/mol
Exact Mass565.31
IUPAC NameN-[3-[1-(2,2-difluoroethyl)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(CC(F)F)c4)c3)CC2)cc1C
InChIInChI=1S/C33H41F2N3O3/c1-22-16-27(12-15-31(22)41-2)24-8-6-23(7-9-24)19-38(33(40)25-10-13-30(39)14-11-25)29-5-3-4-26(17-29)28-18-36-37(20-28)21-32(34)35/h3-5,12,15-18,20,23-25,30,32,39H,6-11,13-14,19,21H2,1-2H3
InChIKeyUIVAPHKVHKISKR-UHFFFAOYSA-N
XLogP6.99
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[3-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (CID 135329985) is N-[3-[1-(2,2-difluoroethyl)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-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[3-[1-(2,2-difluoroethyl)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(CC(F)F)c4)c3)CC2)cc1C.
What is the InChIKey of N-[3-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is UIVAPHKVHKISKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F2N3O3/c1-22-16-27(12-15-31(22)41-2)24-8-6-23(7-9-24)19-38(33(40)25-10-13-30(39)14-11-25)29-5-3-4-26(17-29)28-18-36-37(20-28)21-32(34)35/h3-5,12,15-18,20,23-25,30,32,39H,6-11,13-14,19,21H2,1-2H3.
What are the key properties of N-[3-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
N-[3-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 565.71 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2,2-difluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 135329985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).