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

C33H42FN3O3 — CID 135329980

IUPACN-[3-[1-(2-fluoroethyl)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(CCF)c4)c3)CC2)cc1C
InChIInChI=1S/C33H42FN3O3/c1-23-18-28(12-15-32(23)40-2)25-8-6-24(7-9-25)21-37(33(39)26-10-13-31(38)14-11-26)30-5-3-4-27(19-30)29-20-35-36(22-29)17-16-34/h3-5,12,15,18-20,22,24-26,31,38H,6-11,13-14,16-17,21H2,1-2H3
InChIKeyRQGVZAOSCIYLIC-UHFFFAOYSA-N
MW547.72 g/mol
LogP6.69
Rot. Bonds9

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

N-[3-[1-(2-fluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (PubChem CID 135329980) has the molecular formula C33H42FN3O3 and a molecular weight of 547.72 g/mol. Its IUPAC name is N-[3-[1-(2-fluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(2-fluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
PubChem CID135329980
Molecular FormulaC33H42FN3O3
Molecular Weight547.72 g/mol
Exact Mass547.32
IUPAC NameN-[3-[1-(2-fluoroethyl)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(CCF)c4)c3)CC2)cc1C
InChIInChI=1S/C33H42FN3O3/c1-23-18-28(12-15-32(23)40-2)25-8-6-24(7-9-25)21-37(33(39)26-10-13-31(38)14-11-26)30-5-3-4-27(19-30)29-20-35-36(22-29)17-16-34/h3-5,12,15,18-20,22,24-26,31,38H,6-11,13-14,16-17,21H2,1-2H3
InChIKeyRQGVZAOSCIYLIC-UHFFFAOYSA-N
XLogP6.69
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 56.69
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-fluoroethyl)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-fluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (CID 135329980) is N-[3-[1-(2-fluoroethyl)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-fluoroethyl)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-fluoroethyl)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(CCF)c4)c3)CC2)cc1C.
What is the InChIKey of N-[3-[1-(2-fluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is RQGVZAOSCIYLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN3O3/c1-23-18-28(12-15-32(23)40-2)25-8-6-24(7-9-25)21-37(33(39)26-10-13-31(38)14-11-26)30-5-3-4-27(19-30)29-20-35-36(22-29)17-16-34/h3-5,12,15,18-20,22,24-26,31,38H,6-11,13-14,16-17,21H2,1-2H3.
What are the key properties of N-[3-[1-(2-fluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
N-[3-[1-(2-fluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 547.72 g/mol, XLogP of 6.69, 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-fluoroethyl)pyrazol-4-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 135329980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).