N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-2-methylbenzamide

C23H22F4N4O2 — CID 165104174

IUPACN-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-2-methylbenzamide
SMILESCC(=O)c1c(N)c(C(C)C(F)(F)F)nn1-c1ccc(CNC(=O)c2cc(F)ccc2C)cc1
InChIInChI=1S/C23H22F4N4O2/c1-12-4-7-16(24)10-18(12)22(33)29-11-15-5-8-17(9-6-15)31-21(14(3)32)19(28)20(30-31)13(2)23(25,26)27/h4-10,13H,11,28H2,1-3H3,(H,29,33)
InChIKeyDSAFZZWHCJEKJI-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.70
Rot. Bonds6

About N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-2-methylbenzamide

N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-2-methylbenzamide (PubChem CID 165104174) has the molecular formula C23H22F4N4O2 and a molecular weight of 462.45 g/mol. Its IUPAC name is N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-2-methylbenzamide
PubChem CID165104174
Molecular FormulaC23H22F4N4O2
Molecular Weight462.45 g/mol
Exact Mass462.17
IUPAC NameN-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-2-methylbenzamide
SMILESCC(=O)c1c(N)c(C(C)C(F)(F)F)nn1-c1ccc(CNC(=O)c2cc(F)ccc2C)cc1
InChIInChI=1S/C23H22F4N4O2/c1-12-4-7-16(24)10-18(12)22(33)29-11-15-5-8-17(9-6-15)31-21(14(3)32)19(28)20(30-31)13(2)23(25,26)27/h4-10,13H,11,28H2,1-3H3,(H,29,33)
InChIKeyDSAFZZWHCJEKJI-UHFFFAOYSA-N
XLogP4.70
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-3-(1,1,1-trifluoropropan-2-yl)pyrazole-5-carboxylic acid;methane
CID 165004214
N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]-3,5-difluorophenyl]methyl]-5-fluoro-2-methylbenzamide
CID 164968126
4-amino-1-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 164960405
N-[[4-(5-acetyl-4-amino-3-morpholin-4-ylpyrazol-1-yl)phenyl]methyl]-5-fluoro-2-methylbenzamide;1-[4-amino-1-[4-(aminomethyl)phenyl]-3-morpholin-4-ylpyrazol-5-yl]ethanone;1-[1-[4-(aminomethyl)phenyl]-4-methyl-3-morpholin-4-ylpyrazol-5-yl]ethanone
CID 165075810
4-amino-3-cyclopentyl-1-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-5-carboxamide
CID 165036856
4-amino-1-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-3-(4-hydroxycyclohexyl)pyrazole-5-carboxamide;methane
CID 164992271
4-amino-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]-2-ethoxyphenyl]-3-(1,1,1-trifluoropropan-2-yl)pyrazole-5-carboxamide
CID 164993057
4-amino-1-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-3-(oxan-4-yl)pyrazole-5-carboxylic acid
CID 165037096
2-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid
CID 164954047
N-[[4-(chloromethyl)phenyl]methyl]-5-fluoro-2-methylbenzamide
CID 107233293
4-amino-3-(4,4-difluorocyclohexyl)-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazole-5-carboxamide
CID 164996421
N-[2-(4-aminophenyl)ethyl]-5-fluoro-2-methylbenzamide
CID 63048750

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-2-methylbenzamide?
The IUPAC name of N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-2-methylbenzamide (CID 165104174) is N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-2-methylbenzamide?
The canonical SMILES for N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-2-methylbenzamide is CC(=O)c1c(N)c(C(C)C(F)(F)F)nn1-c1ccc(CNC(=O)c2cc(F)ccc2C)cc1.
What is the InChIKey of N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-2-methylbenzamide?
The InChIKey is DSAFZZWHCJEKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O2/c1-12-4-7-16(24)10-18(12)22(33)29-11-15-5-8-17(9-6-15)31-21(14(3)32)19(28)20(30-31)13(2)23(25,26)27/h4-10,13H,11,28H2,1-3H3,(H,29,33).
What are the key properties of N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-2-methylbenzamide?
N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-2-methylbenzamide has a molecular weight of 462.45 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-acetyl-4-amino-3-(1,1,1-trifluoropropan-2-yl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-2-methylbenzamide is sourced from PubChem (CID 165104174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).