N-[(E)-3-amino-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]-3-methyl-4-(2-methylpyrazol-3-yl)benzamide

C22H21F3N4O — CID 160905490

IUPACN-[(E)-3-amino-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]-3-methyl-4-(2-methylpyrazol-3-yl)benzamide
SMILESCc1cc(C(=O)N/C(=C/c2ccccc2C(F)(F)F)CN)ccc1-c1ccnn1C
InChIInChI=1S/C22H21F3N4O/c1-14-11-16(7-8-18(14)20-9-10-27-29(20)2)21(30)28-17(13-26)12-15-5-3-4-6-19(15)22(23,24)25/h3-12H,13,26H2,1-2H3,(H,28,30)/b17-12+
InChIKeySQBXNKCHPYAHAH-SFQUDFHCSA-N
MW414.43 g/mol
LogP4.14
Rot. Bonds5

About N-[(E)-3-amino-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]-3-methyl-4-(2-methylpyrazol-3-yl)benzamide

N-[(E)-3-amino-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]-3-methyl-4-(2-methylpyrazol-3-yl)benzamide (PubChem CID 160905490) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is N-[(E)-3-amino-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]-3-methyl-4-(2-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-3-amino-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]-3-methyl-4-(2-methylpyrazol-3-yl)benzamide
PubChem CID160905490
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC NameN-[(E)-3-amino-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]-3-methyl-4-(2-methylpyrazol-3-yl)benzamide
SMILESCc1cc(C(=O)N/C(=C/c2ccccc2C(F)(F)F)CN)ccc1-c1ccnn1C
InChIInChI=1S/C22H21F3N4O/c1-14-11-16(7-8-18(14)20-9-10-27-29(20)2)21(30)28-17(13-26)12-15-5-3-4-6-19(15)22(23,24)25/h3-12H,13,26H2,1-2H3,(H,28,30)/b17-12+
InChIKeySQBXNKCHPYAHAH-SFQUDFHCSA-N
XLogP4.14
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-amino-3-phenylpropan-2-yl)-3-methyl-4-(2-methylpyrazol-3-yl)benzamide
CID 25050634
4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoic acid
CID 171393077
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(2-methylpyrazol-3-yl)furan-3-carboxamide
CID 24997112
N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide
CID 74382819
N-tert-butyl-N-[2-[[4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]carbamate
CID 86642132
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide
CID 24997128
[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea
CID 141484570
2-amino-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid
CID 151139228
N-(1-amino-3-phenylpropan-2-yl)-3-bromo-4-(2-methylpyrazol-3-yl)benzamide
CID 25050984
5-(2,4-dimethylphenyl)-1-methylpyrazole
CID 91605877
[3-methyl-4-(2-methylpyrazol-3-yl)phenyl]methanol
CID 171393071
(3R)-3-(aminomethyl)-1-[5-(2-methylpyrazol-3-yl)furan-2-yl]-4-[2-(trifluoromethyl)phenyl]butan-1-one
CID 58201530

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-amino-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]-3-methyl-4-(2-methylpyrazol-3-yl)benzamide?
The IUPAC name of N-[(E)-3-amino-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]-3-methyl-4-(2-methylpyrazol-3-yl)benzamide (CID 160905490) is N-[(E)-3-amino-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]-3-methyl-4-(2-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for N-[(E)-3-amino-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]-3-methyl-4-(2-methylpyrazol-3-yl)benzamide?
The canonical SMILES for N-[(E)-3-amino-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]-3-methyl-4-(2-methylpyrazol-3-yl)benzamide is Cc1cc(C(=O)N/C(=C/c2ccccc2C(F)(F)F)CN)ccc1-c1ccnn1C.
What is the InChIKey of N-[(E)-3-amino-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]-3-methyl-4-(2-methylpyrazol-3-yl)benzamide?
The InChIKey is SQBXNKCHPYAHAH-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H21F3N4O/c1-14-11-16(7-8-18(14)20-9-10-27-29(20)2)21(30)28-17(13-26)12-15-5-3-4-6-19(15)22(23,24)25/h3-12H,13,26H2,1-2H3,(H,28,30)/b17-12+.
What are the key properties of N-[(E)-3-amino-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]-3-methyl-4-(2-methylpyrazol-3-yl)benzamide?
N-[(E)-3-amino-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]-3-methyl-4-(2-methylpyrazol-3-yl)benzamide has a molecular weight of 414.43 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-amino-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]-3-methyl-4-(2-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 160905490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).