N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide

C29H23ClF6N4O2 — CID 4563083

IUPACN-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide
SMILESCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1Cl)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H23ClF6N4O2/c1-2-12-39(27(42)19-13-20(28(31,32)33)15-21(14-19)29(34,35)36)17-26(41)37-25-16-23(18-8-4-3-5-9-18)38-40(25)24-11-7-6-10-22(24)30/h3-11,13-16H,2,12,17H2,1H3,(H,37,41)
InChIKeyKCCKIBXVXRQSMY-UHFFFAOYSA-N
MW608.97 g/mol
LogP7.72
Rot. Bonds8

About N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide

N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 4563083) has the molecular formula C29H23ClF6N4O2 and a molecular weight of 608.97 g/mol. Its IUPAC name is N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID4563083
Molecular FormulaC29H23ClF6N4O2
Molecular Weight608.97 g/mol
Exact Mass608.14
IUPAC NameN-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide
SMILESCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1Cl)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H23ClF6N4O2/c1-2-12-39(27(42)19-13-20(28(31,32)33)15-21(14-19)29(34,35)36)17-26(41)37-25-16-23(18-8-4-3-5-9-18)38-40(25)24-11-7-6-10-22(24)30/h3-11,13-16H,2,12,17H2,1H3,(H,37,41)
InChIKeyKCCKIBXVXRQSMY-UHFFFAOYSA-N
XLogP7.72
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.97
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide (CID 4563083) is N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide is CCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1Cl)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is KCCKIBXVXRQSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF6N4O2/c1-2-12-39(27(42)19-13-20(28(31,32)33)15-21(14-19)29(34,35)36)17-26(41)37-25-16-23(18-8-4-3-5-9-18)38-40(25)24-11-7-6-10-22(24)30/h3-11,13-16H,2,12,17H2,1H3,(H,37,41).
What are the key properties of N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide?
N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 608.97 g/mol, XLogP of 7.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 4563083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).