N-(2-cyanophenyl)-3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]propanamide

C22H22F3N3O — CID 56525313

IUPACN-(2-cyanophenyl)-3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]propanamide
SMILESCC(c1cccc(C(F)(F)F)c1)N(CCC(=O)Nc1ccccc1C#N)C1CC1
InChIInChI=1S/C22H22F3N3O/c1-15(16-6-4-7-18(13-16)22(23,24)25)28(19-9-10-19)12-11-21(29)27-20-8-3-2-5-17(20)14-26/h2-8,13,15,19H,9-12H2,1H3,(H,27,29)
InChIKeyPPARQRCQRWPEDL-UHFFFAOYSA-N
MW401.43 g/mol
LogP5.13
Rot. Bonds7

About N-(2-cyanophenyl)-3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]propanamide

N-(2-cyanophenyl)-3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]propanamide (PubChem CID 56525313) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is N-(2-cyanophenyl)-3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]propanamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]propanamide
PubChem CID56525313
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC NameN-(2-cyanophenyl)-3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]propanamide
SMILESCC(c1cccc(C(F)(F)F)c1)N(CCC(=O)Nc1ccccc1C#N)C1CC1
InChIInChI=1S/C22H22F3N3O/c1-15(16-6-4-7-18(13-16)22(23,24)25)28(19-9-10-19)12-11-21(29)27-20-8-3-2-5-17(20)14-26/h2-8,13,15,19H,9-12H2,1H3,(H,27,29)
InChIKeyPPARQRCQRWPEDL-UHFFFAOYSA-N
XLogP5.13
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanophenyl)-3-[cyclopropyl(1-naphthalen-2-ylethyl)amino]propanamide
CID 56525819
N-(2-cyanophenyl)-3-[cyclopropyl(ethyl)amino]propanamide
CID 43264184
methyl 3-[[2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]amino]thiophene-2-carboxylate
CID 60524144
3-[acetyl(1-phenylethyl)amino]-N-(2-cyanophenyl)propanamide
CID 113119056
N-(2-cyanophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2467407
2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]-N-(methylcarbamoyl)acetamide
CID 60524200
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetamide
CID 60568133
3-[acetyl(cycloheptyl)amino]-N-(2-cyanophenyl)propanamide
CID 113122793
N-(2-cyanophenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 26417253
N-(2-cyanophenyl)-3-[methyl(2-methylbutyl)amino]propanamide
CID 43295810
2-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]-N-(2-methylpropylcarbamoyl)acetamide
CID 55861033
N-tert-butyl-2-[[2-[cyclopropyl-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]acetyl]-methylamino]acetamide
CID 52736270

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]propanamide?
The IUPAC name of N-(2-cyanophenyl)-3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]propanamide (CID 56525313) is N-(2-cyanophenyl)-3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]propanamide.
What is the SMILES notation for N-(2-cyanophenyl)-3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]propanamide?
The canonical SMILES for N-(2-cyanophenyl)-3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]propanamide is CC(c1cccc(C(F)(F)F)c1)N(CCC(=O)Nc1ccccc1C#N)C1CC1.
What is the InChIKey of N-(2-cyanophenyl)-3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]propanamide?
The InChIKey is PPARQRCQRWPEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O/c1-15(16-6-4-7-18(13-16)22(23,24)25)28(19-9-10-19)12-11-21(29)27-20-8-3-2-5-17(20)14-26/h2-8,13,15,19H,9-12H2,1H3,(H,27,29).
What are the key properties of N-(2-cyanophenyl)-3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]propanamide?
N-(2-cyanophenyl)-3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]propanamide has a molecular weight of 401.43 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-3-[cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]propanamide is sourced from PubChem (CID 56525313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).