4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-methyl-3-phenylcyclopropene-1-carbonyl]amino]propyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide

C25H27F4N3O2 — CID 167094167

IUPAC4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-methyl-3-phenylcyclopropene-1-carbonyl]amino]propyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
SMILESCN(C)[C@H](CNC(=O)C1=C[C@]1(C)c1ccccc1)Cc1ccc(C(=O)NCC(F)(F)F)c(F)c1
InChIInChI=1S/C25H27F4N3O2/c1-24(17-7-5-4-6-8-17)13-20(24)23(34)30-14-18(32(2)3)11-16-9-10-19(21(26)12-16)22(33)31-15-25(27,28)29/h4-10,12-13,18H,11,14-15H2,1-3H3,(H,30,34)(H,31,33)/t18-,24+/m0/s1
InChIKeyWJDAMTXKYPFJIP-MHECFPHRSA-N
MW477.50 g/mol
LogP3.60
Rot. Bonds9

About 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-methyl-3-phenylcyclopropene-1-carbonyl]amino]propyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide

4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-methyl-3-phenylcyclopropene-1-carbonyl]amino]propyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 167094167) has the molecular formula C25H27F4N3O2 and a molecular weight of 477.50 g/mol. Its IUPAC name is 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-methyl-3-phenylcyclopropene-1-carbonyl]amino]propyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-methyl-3-phenylcyclopropene-1-carbonyl]amino]propyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID167094167
Molecular FormulaC25H27F4N3O2
Molecular Weight477.50 g/mol
Exact Mass477.20
IUPAC Name4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-methyl-3-phenylcyclopropene-1-carbonyl]amino]propyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
SMILESCN(C)[C@H](CNC(=O)C1=C[C@]1(C)c1ccccc1)Cc1ccc(C(=O)NCC(F)(F)F)c(F)c1
InChIInChI=1S/C25H27F4N3O2/c1-24(17-7-5-4-6-8-17)13-20(24)23(34)30-14-18(32(2)3)11-16-9-10-19(21(26)12-16)22(33)31-15-25(27,28)29/h4-10,12-13,18H,11,14-15H2,1-3H3,(H,30,34)(H,31,33)/t18-,24+/m0/s1
InChIKeyWJDAMTXKYPFJIP-MHECFPHRSA-N
XLogP3.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-methyl-3-phenylcyclopropene-1-carbonyl]amino]propyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2S)-3-(benzylcarbamoylamino)-2-(dimethylamino)propyl]-2-fluoro-N-methylbenzamide
CID 139568894
4-bromo-N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-2-fluorobenzamide
CID 34957506
4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N-methylbenzamide
CID 165405390
4-[2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 175526182
(3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 167631600
2,5-dichloro-N-[2-(dimethylamino)-3-phenylpropyl]thiophene-3-carboxamide
CID 51251317
2-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-5-methylsulfanylbenzamide
CID 51150496
2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 51072699
(3R)-N-[(2S)-3-(3-chloro-4-propanoylphenyl)-2-(dimethylamino)propyl]-4,4-dimethyl-3-phenylpentanamide
CID 167711118
N-[2-(dimethylamino)-3-phenylpropyl]-3-methoxynaphthalene-2-carboxamide
CID 18109898
1-[2-(dimethylamino)-3-phenylpropyl]-3-(3,3,3-trifluoropropyl)urea
CID 167893298
4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 167539142

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-methyl-3-phenylcyclopropene-1-carbonyl]amino]propyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-methyl-3-phenylcyclopropene-1-carbonyl]amino]propyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide (CID 167094167) is 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-methyl-3-phenylcyclopropene-1-carbonyl]amino]propyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-methyl-3-phenylcyclopropene-1-carbonyl]amino]propyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-methyl-3-phenylcyclopropene-1-carbonyl]amino]propyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide is CN(C)[C@H](CNC(=O)C1=C[C@]1(C)c1ccccc1)Cc1ccc(C(=O)NCC(F)(F)F)c(F)c1.
What is the InChIKey of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-methyl-3-phenylcyclopropene-1-carbonyl]amino]propyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is WJDAMTXKYPFJIP-MHECFPHRSA-N. The full InChI is InChI=1S/C25H27F4N3O2/c1-24(17-7-5-4-6-8-17)13-20(24)23(34)30-14-18(32(2)3)11-16-9-10-19(21(26)12-16)22(33)31-15-25(27,28)29/h4-10,12-13,18H,11,14-15H2,1-3H3,(H,30,34)(H,31,33)/t18-,24+/m0/s1.
What are the key properties of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-methyl-3-phenylcyclopropene-1-carbonyl]amino]propyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide?
4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-methyl-3-phenylcyclopropene-1-carbonyl]amino]propyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 477.50 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-methyl-3-phenylcyclopropene-1-carbonyl]amino]propyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 167094167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).