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

C29H27ClF3N5O — CID 58882600

IUPAC8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESC[C@@H](NC(=O)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCCC2Cc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C29H27ClF3N5O/c1-18(20-9-3-2-4-10-20)35-27(39)25-23-13-6-5-11-21(16-19-8-7-12-22(30)17-19)26(23)38(37-25)28-34-15-14-24(36-28)29(31,32)33/h2-4,7-10,12,14-15,17-18,21H,5-6,11,13,16H2,1H3,(H,35,39)/t18-,21?/m1/s1
InChIKeyKJVDTRRXOYBJOB-ITUIMRKVSA-N
MW554.02 g/mol
LogP6.88
Rot. Bonds6

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

8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 58882600) has the molecular formula C29H27ClF3N5O and a molecular weight of 554.02 g/mol. Its IUPAC name is 8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-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-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
PubChem CID58882600
Molecular FormulaC29H27ClF3N5O
Molecular Weight554.02 g/mol
Exact Mass553.19
IUPAC Name8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESC[C@@H](NC(=O)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCCC2Cc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C29H27ClF3N5O/c1-18(20-9-3-2-4-10-20)35-27(39)25-23-13-6-5-11-21(16-19-8-7-12-22(30)17-19)26(23)38(37-25)28-34-15-14-24(36-28)29(31,32)33/h2-4,7-10,12,14-15,17-18,21H,5-6,11,13,16H2,1H3,(H,35,39)/t18-,21?/m1/s1
InChIKeyKJVDTRRXOYBJOB-ITUIMRKVSA-N
XLogP6.88
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.02
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-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-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 58882600) is 8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-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-[(1R)-1-phenylethyl]-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-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is C[C@@H](NC(=O)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCCC2Cc1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of 8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is KJVDTRRXOYBJOB-ITUIMRKVSA-N. The full InChI is InChI=1S/C29H27ClF3N5O/c1-18(20-9-3-2-4-10-20)35-27(39)25-23-13-6-5-11-21(16-19-8-7-12-22(30)17-19)26(23)38(37-25)28-34-15-14-24(36-28)29(31,32)33/h2-4,7-10,12,14-15,17-18,21H,5-6,11,13,16H2,1H3,(H,35,39)/t18-,21?/m1/s1.
What are the key properties of 8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 554.02 g/mol, XLogP of 6.88, 6 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-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 58882600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).