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

C30H28Cl2F3N5O — CID 58882624

About 8-[(3-chlorophenyl)methyl]-N-[(2R)-1-chloro-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-chloro-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 58882624) has the molecular formula C30H28Cl2F3N5O and a molecular weight of 602.49 g/mol. Its IUPAC name is 8-[(3-chlorophenyl)methyl]-N-[(2R)-1-chloro-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 8-[(3-chlorophenyl)methyl]-N-[(2R)-1-chloro-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
• PubChem CID: 58882624
• Molecular Formula: C30H28Cl2F3N5O
• Molecular Weight: 602.49 g/mol
• Exact Mass: 601.16
• IUPAC Name: 8-[(3-chlorophenyl)methyl]-N-[(2R)-1-chloro-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
• SMILES: O=C(N[C@@H](CCl)Cc1ccccc1)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCCC2Cc1cccc(Cl)c1
• InChI: InChI=1S/C30H28Cl2F3N5O/c31-18-23(17-19-7-2-1-3-8-19)37-28(41)26-24-12-5-4-10-21(15-20-9-6-11-22(32)16-20)27(24)40(39-26)29-36-14-13-25(38-29)30(33,34)35/h1-3,6-9,11,13-14,16,21,23H,4-5,10,12,15,17-18H2,(H,37,41)/t21?,23-/m1/s1
• InChIKey: UHFXYXPLKWZSPW-JFGZAKSSSA-N
• XLogP: 6.97
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.49
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(3-chlorophenyl)methyl]-N-[(2R)-1-chloro-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-chloro-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 58882624) is 8-[(3-chlorophenyl)methyl]-N-[(2R)-1-chloro-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-chloro-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-chloro-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](CCl)Cc1ccccc1)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCCC2Cc1cccc(Cl)c1.

What is the InChIKey of 8-[(3-chlorophenyl)methyl]-N-[(2R)-1-chloro-3-phenylpropan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?

The InChIKey is UHFXYXPLKWZSPW-JFGZAKSSSA-N. The full InChI is InChI=1S/C30H28Cl2F3N5O/c31-18-23(17-19-7-2-1-3-8-19)37-28(41)26-24-12-5-4-10-21(15-20-9-6-11-22(32)16-20)27(24)40(39-26)29-36-14-13-25(38-29)30(33,34)35/h1-3,6-9,11,13-14,16,21,23H,4-5,10,12,15,17-18H2,(H,37,41)/t21?,23-/m1/s1.

What are the key properties of 8-[(3-chlorophenyl)methyl]-N-[(2R)-1-chloro-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-chloro-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 602.49 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3-chlorophenyl)methyl]-N-[(2R)-1-chloro-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 58882624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).