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

C29H26Cl2F3N5O — CID 58882497

IUPACN-[(1R)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESO=C(N[C@@H](CCl)c1ccccc1)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCCC2Cc1cccc(Cl)c1
InChIInChI=1S/C29H26Cl2F3N5O/c30-17-23(19-8-2-1-3-9-19)36-27(40)25-22-12-5-4-10-20(15-18-7-6-11-21(31)16-18)26(22)39(38-25)28-35-14-13-24(37-28)29(32,33)34/h1-3,6-9,11,13-14,16,20,23H,4-5,10,12,15,17H2,(H,36,40)/t20?,23-/m0/s1
InChIKeyOCJWKUSRFXTMNL-AKRCKQFNSA-N
MW588.46 g/mol
LogP7.10
Rot. Bonds7

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

N-[(1R)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 58882497) has the molecular formula C29H26Cl2F3N5O and a molecular weight of 588.46 g/mol. Its IUPAC name is N-[(1R)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
PubChem CID58882497
Molecular FormulaC29H26Cl2F3N5O
Molecular Weight588.46 g/mol
Exact Mass587.15
IUPAC NameN-[(1R)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESO=C(N[C@@H](CCl)c1ccccc1)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCCC2Cc1cccc(Cl)c1
InChIInChI=1S/C29H26Cl2F3N5O/c30-17-23(19-8-2-1-3-9-19)36-27(40)25-22-12-5-4-10-20(15-18-7-6-11-21(31)16-18)26(22)39(38-25)28-35-14-13-24(37-28)29(32,33)34/h1-3,6-9,11,13-14,16,20,23H,4-5,10,12,15,17H2,(H,36,40)/t20?,23-/m0/s1
InChIKeyOCJWKUSRFXTMNL-AKRCKQFNSA-N
XLogP7.10
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.46
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[(1R)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-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 N-[(1R)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[(1R)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 58882497) is N-[(1R)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(1R)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[(1R)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is O=C(N[C@@H](CCl)c1ccccc1)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCCC2Cc1cccc(Cl)c1.
What is the InChIKey of N-[(1R)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is OCJWKUSRFXTMNL-AKRCKQFNSA-N. The full InChI is InChI=1S/C29H26Cl2F3N5O/c30-17-23(19-8-2-1-3-9-19)36-27(40)25-22-12-5-4-10-20(15-18-7-6-11-21(31)16-18)26(22)39(38-25)28-35-14-13-24(37-28)29(32,33)34/h1-3,6-9,11,13-14,16,20,23H,4-5,10,12,15,17H2,(H,36,40)/t20?,23-/m0/s1.
What are the key properties of N-[(1R)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
N-[(1R)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 588.46 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-chloro-1-phenylethyl]-8-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 58882497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).