4-[(2S)-3-[[(3R)-3-(3,4-dichlorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide

C25H28Cl2F3N3O2 — CID 166025309

IUPAC4-[(2S)-3-[[(3R)-3-(3,4-dichlorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide
SMILESCN(C)[C@H](CNC(=O)C[C@H](c1ccc(Cl)c(Cl)c1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C25H28Cl2F3N3O2/c1-33(2)18(11-15-3-5-16(6-4-15)23(31)35)14-32-22(34)13-19(24(9-10-24)25(28,29)30)17-7-8-20(26)21(27)12-17/h3-8,12,18-19H,9-11,13-14H2,1-2H3,(H2,31,35)(H,32,34)/t18-,19+/m0/s1
InChIKeyNRHJMSUTIOOMAK-RBUKOAKNSA-N
MW530.42 g/mol
LogP5.20
Rot. Bonds10

About 4-[(2S)-3-[[(3R)-3-(3,4-dichlorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide

4-[(2S)-3-[[(3R)-3-(3,4-dichlorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide (PubChem CID 166025309) has the molecular formula C25H28Cl2F3N3O2 and a molecular weight of 530.42 g/mol. Its IUPAC name is 4-[(2S)-3-[[(3R)-3-(3,4-dichlorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide.

Molecular Properties

Compound Name4-[(2S)-3-[[(3R)-3-(3,4-dichlorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide
PubChem CID166025309
Molecular FormulaC25H28Cl2F3N3O2
Molecular Weight530.42 g/mol
Exact Mass529.15
IUPAC Name4-[(2S)-3-[[(3R)-3-(3,4-dichlorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide
SMILESCN(C)[C@H](CNC(=O)C[C@H](c1ccc(Cl)c(Cl)c1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C25H28Cl2F3N3O2/c1-33(2)18(11-15-3-5-16(6-4-15)23(31)35)14-32-22(34)13-19(24(9-10-24)25(28,29)30)17-7-8-20(26)21(27)12-17/h3-8,12,18-19H,9-11,13-14H2,1-2H3,(H2,31,35)(H,32,34)/t18-,19+/m0/s1
InChIKeyNRHJMSUTIOOMAK-RBUKOAKNSA-N
XLogP5.20
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.42
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Dnk 333
CID 9939040
2,3-Dichloro-N-[2-(4,4-difluoro-piperidin-1-yl)-2-(4-fluoro-phenyl)-ethyl]-benzamide
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3,4-dichloro-N-[1-(2,4-dimethylphenyl)ethyl]benzamide
CID 2807080
N-[(E,2S)-1-(3,4-dichlorophenyl)-5-oxo-5-[[(3R)-2-oxoazepan-3-yl]amino]pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 11734825
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-4-(trifluoromethyl)benzamide
CID 11589093
4-[(3,4-Dichloro-phenyl)-piperidin-4-ylidene-methyl]-N,N-diethyl-benzamide
CID 11796211
N-{1-[4-(3,4-Dichloro-benzyl)-piperidin-1-ylmethyl]-2-methyl-propyl}-4-methyl-benzamide
CID 22257689
N-[4-[4-(2-Acetylamino-ethyl)-piperidin-1-yl]-2-(3,4-dichloro-phenyl)-butyl]-N-methyl-benzamide
CID 22405753
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 24758176
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-difluorobenzamide
CID 24758297
N-[1-(Biphenyl-4-yl)ethyl]-3,4-dichlorobenzamide
CID 305114
3,4-dichloro-N-[(1R,2R)-2-(dimethylamino)cyclohexyl]benzamide
CID 44269286

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[[(3R)-3-(3,4-dichlorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide?
The IUPAC name of 4-[(2S)-3-[[(3R)-3-(3,4-dichlorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide (CID 166025309) is 4-[(2S)-3-[[(3R)-3-(3,4-dichlorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide.
What is the SMILES notation for 4-[(2S)-3-[[(3R)-3-(3,4-dichlorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide?
The canonical SMILES for 4-[(2S)-3-[[(3R)-3-(3,4-dichlorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide is CN(C)[C@H](CNC(=O)C[C@H](c1ccc(Cl)c(Cl)c1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[(2S)-3-[[(3R)-3-(3,4-dichlorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide?
The InChIKey is NRHJMSUTIOOMAK-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H28Cl2F3N3O2/c1-33(2)18(11-15-3-5-16(6-4-15)23(31)35)14-32-22(34)13-19(24(9-10-24)25(28,29)30)17-7-8-20(26)21(27)12-17/h3-8,12,18-19H,9-11,13-14H2,1-2H3,(H2,31,35)(H,32,34)/t18-,19+/m0/s1.
What are the key properties of 4-[(2S)-3-[[(3R)-3-(3,4-dichlorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide?
4-[(2S)-3-[[(3R)-3-(3,4-dichlorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide has a molecular weight of 530.42 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[[(3R)-3-(3,4-dichlorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 166025309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).