N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)-N-[(1S)-1-phenylethyl]acetamide

C22H22F3N3O — CID 68633426

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@@H](c1ccccc1)N(C(=O)CNCC1CC1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O/c1-15(17-5-3-2-4-6-17)28(21(29)14-27-13-16-7-8-16)19-10-9-18(12-26)20(11-19)22(23,24)25/h2-6,9-11,15-16,27H,7-8,13-14H2,1H3/t15-/m0/s1
InChIKeyCYJFCMDGHNNRLP-HNNXBMFYSA-N
MW401.43 g/mol
LogP4.67
Rot. Bonds7

About N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)-N-[(1S)-1-phenylethyl]acetamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 68633426) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)-N-[(1S)-1-phenylethyl]acetamide
PubChem CID68633426
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@@H](c1ccccc1)N(C(=O)CNCC1CC1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O/c1-15(17-5-3-2-4-6-17)28(21(29)14-27-13-16-7-8-16)19-10-9-18(12-26)20(11-19)22(23,24)25/h2-6,9-11,15-16,27H,7-8,13-14H2,1H3/t15-/m0/s1
InChIKeyCYJFCMDGHNNRLP-HNNXBMFYSA-N
XLogP4.67
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)-N-[(1S)-1-phenylethyl]acetamide with MolForge

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Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-(propylamino)acetamide
CID 68582483
(2S)-2-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 68583815
2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide
CID 11668233
4-[cyclopropylmethyl(1-naphthalen-2-ylethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 73158076
4-[cyclopentyl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11521859
4-[cyclopropylmethyl(ethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 63954569
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propanoic acid
CID 87696939
N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2,2,3,4-tetramethylhexanamide
CID 163519286
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
methyl (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propanoate
CID 11772599
4-[methyl(oxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 43611169
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 43375326

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)-N-[(1S)-1-phenylethyl]acetamide (CID 68633426) is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)-N-[(1S)-1-phenylethyl]acetamide is C[C@@H](c1ccccc1)N(C(=O)CNCC1CC1)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is CYJFCMDGHNNRLP-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22F3N3O/c1-15(17-5-3-2-4-6-17)28(21(29)14-27-13-16-7-8-16)19-10-9-18(12-26)20(11-19)22(23,24)25/h2-6,9-11,15-16,27H,7-8,13-14H2,1H3/t15-/m0/s1.
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)-N-[(1S)-1-phenylethyl]acetamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 401.43 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 68633426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).