8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

C30H29ClF3N5O2 — CID 58882475

IUPAC8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESO=C(N[C@@H](CO)Cc1ccccc1)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCCC2Cc1cccc(Cl)c1
InChIInChI=1S/C30H29ClF3N5O2/c31-22-11-6-9-20(16-22)15-21-10-4-5-12-24-26(28(41)36-23(18-40)17-19-7-2-1-3-8-19)38-39(27(21)24)29-35-14-13-25(37-29)30(32,33)34/h1-3,6-9,11,13-14,16,21,23,40H,4-5,10,12,15,17-18H2,(H,36,41)/t21?,23-/m1/s1
InChIKeyKPICAFHGTMWFKY-JFGZAKSSSA-N
MW584.04 g/mol
LogP5.72
Rot. Bonds8

About 8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 58882475) has the molecular formula C30H29ClF3N5O2 and a molecular weight of 584.04 g/mol. Its IUPAC name is 8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
PubChem CID58882475
Molecular FormulaC30H29ClF3N5O2
Molecular Weight584.04 g/mol
Exact Mass583.20
IUPAC Name8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESO=C(N[C@@H](CO)Cc1ccccc1)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCCC2Cc1cccc(Cl)c1
InChIInChI=1S/C30H29ClF3N5O2/c31-22-11-6-9-20(16-22)15-21-10-4-5-12-24-26(28(41)36-23(18-40)17-19-7-2-1-3-8-19)38-39(27(21)24)29-35-14-13-25(37-29)30(32,33)34/h1-3,6-9,11,13-14,16,21,23,40H,4-5,10,12,15,17-18H2,(H,36,41)/t21?,23-/m1/s1
InChIKeyKPICAFHGTMWFKY-JFGZAKSSSA-N
XLogP5.72
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.04
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of 8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 58882475) is 8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for 8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for 8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is O=C(N[C@@H](CO)Cc1ccccc1)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCCC2Cc1cccc(Cl)c1.
What is the InChIKey of 8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is KPICAFHGTMWFKY-JFGZAKSSSA-N. The full InChI is InChI=1S/C30H29ClF3N5O2/c31-22-11-6-9-20(16-22)15-21-10-4-5-12-24-26(28(41)36-23(18-40)17-19-7-2-1-3-8-19)38-39(27(21)24)29-35-14-13-25(37-29)30(32,33)34/h1-3,6-9,11,13-14,16,21,23,40H,4-5,10,12,15,17-18H2,(H,36,41)/t21?,23-/m1/s1.
What are the key properties of 8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 584.04 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 58882475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).