N-[2-(benzylamino)-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide

C21H21F3N4O — CID 71854296

IUPACN-[2-(benzylamino)-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(CCC(=O)Nc2cc(C(F)(F)F)ccc2NCc2ccccc2)cn1
InChIInChI=1S/C21H21F3N4O/c1-28-14-16(13-26-28)7-10-20(29)27-19-11-17(21(22,23)24)8-9-18(19)25-12-15-5-3-2-4-6-15/h2-6,8-9,11,13-14,25H,7,10,12H2,1H3,(H,27,29)
InChIKeyLINPJPNJANCOAO-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.62
Rot. Bonds7

About N-[2-(benzylamino)-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide

N-[2-(benzylamino)-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide (PubChem CID 71854296) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is N-[2-(benzylamino)-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide
PubChem CID71854296
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC NameN-[2-(benzylamino)-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(CCC(=O)Nc2cc(C(F)(F)F)ccc2NCc2ccccc2)cn1
InChIInChI=1S/C21H21F3N4O/c1-28-14-16(13-26-28)7-10-20(29)27-19-11-17(21(22,23)24)8-9-18(19)25-12-15-5-3-2-4-6-15/h2-6,8-9,11,13-14,25H,7,10,12H2,1H3,(H,27,29)
InChIKeyLINPJPNJANCOAO-UHFFFAOYSA-N
XLogP4.62
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-acetamido-2-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 87024241
4-amino-N-[2-(benzylamino)-5-(trifluoromethyl)phenyl]-3-methoxybutanamide
CID 120586662
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline
CID 63036476
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline
CID 28600255
N-(2-amino-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)propanamide
CID 126583805
N-(2,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)propanamide
CID 35591649
4-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 103023880
2-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)aniline
CID 103000500
3-(1-methylpyrazol-4-yl)-N-naphthalen-2-ylpropanamide
CID 78905445
ethyl 4-[[2-(benzylamino)-5-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate
CID 23345169
N-[2-(benzylamino)-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119677904
tert-butyl N-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 60557364

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide?
The IUPAC name of N-[2-(benzylamino)-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide (CID 71854296) is N-[2-(benzylamino)-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[2-(benzylamino)-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[2-(benzylamino)-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide is Cn1cc(CCC(=O)Nc2cc(C(F)(F)F)ccc2NCc2ccccc2)cn1.
What is the InChIKey of N-[2-(benzylamino)-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide?
The InChIKey is LINPJPNJANCOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-28-14-16(13-26-28)7-10-20(29)27-19-11-17(21(22,23)24)8-9-18(19)25-12-15-5-3-2-4-6-15/h2-6,8-9,11,13-14,25H,7,10,12H2,1H3,(H,27,29).
What are the key properties of N-[2-(benzylamino)-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide?
N-[2-(benzylamino)-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide has a molecular weight of 402.42 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide is sourced from PubChem (CID 71854296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).