3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide

C25H30ClF3N4O3 — CID 165405139

IUPAC3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide
SMILESCOc1ccc(C(CC(=O)NC[C@H](Cc2ccc(C(N)=O)cc2Cl)N(C)C)C2(C(F)(F)F)CC2)cn1
InChIInChI=1S/C25H30ClF3N4O3/c1-33(2)18(10-15-4-5-16(23(30)35)11-20(15)26)14-31-21(34)12-19(24(8-9-24)25(27,28)29)17-6-7-22(36-3)32-13-17/h4-7,11,13,18-19H,8-10,12,14H2,1-3H3,(H2,30,35)(H,31,34)/t18-,19?/m0/s1
InChIKeyNMLMEPLHSJJEKY-OYKVQYDMSA-N
MW526.99 g/mol
LogP3.95
Rot. Bonds11

About 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide

3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide (PubChem CID 165405139) has the molecular formula C25H30ClF3N4O3 and a molecular weight of 526.99 g/mol. Its IUPAC name is 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide
PubChem CID165405139
Molecular FormulaC25H30ClF3N4O3
Molecular Weight526.99 g/mol
Exact Mass526.20
IUPAC Name3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide
SMILESCOc1ccc(C(CC(=O)NC[C@H](Cc2ccc(C(N)=O)cc2Cl)N(C)C)C2(C(F)(F)F)CC2)cn1
InChIInChI=1S/C25H30ClF3N4O3/c1-33(2)18(10-15-4-5-16(23(30)35)11-20(15)26)14-31-21(34)12-19(24(8-9-24)25(27,28)29)17-6-7-22(36-3)32-13-17/h4-7,11,13,18-19H,8-10,12,14H2,1-3H3,(H2,30,35)(H,31,34)/t18-,19?/m0/s1
InChIKeyNMLMEPLHSJJEKY-OYKVQYDMSA-N
XLogP3.95
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.99
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide?
The IUPAC name of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide (CID 165405139) is 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide.
What is the SMILES notation for 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide?
The canonical SMILES for 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide is COc1ccc(C(CC(=O)NC[C@H](Cc2ccc(C(N)=O)cc2Cl)N(C)C)C2(C(F)(F)F)CC2)cn1.
What is the InChIKey of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide?
The InChIKey is NMLMEPLHSJJEKY-OYKVQYDMSA-N. The full InChI is InChI=1S/C25H30ClF3N4O3/c1-33(2)18(10-15-4-5-16(23(30)35)11-20(15)26)14-31-21(34)12-19(24(8-9-24)25(27,28)29)17-6-7-22(36-3)32-13-17/h4-7,11,13,18-19H,8-10,12,14H2,1-3H3,(H2,30,35)(H,31,34)/t18-,19?/m0/s1.
What are the key properties of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide?
3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide has a molecular weight of 526.99 g/mol, XLogP of 3.95, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide is sourced from PubChem (CID 165405139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).