3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]amino]propyl]-2-fluorobenzamide

C23H29ClF4N4OS — CID 174189071

IUPAC3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]amino]propyl]-2-fluorobenzamide
SMILESCc1ncc([C@@H](CCNC[C@H](Cc2ccc(C(N)=O)c(F)c2Cl)N(C)C)C2(C(F)(F)F)CC2)s1
InChIInChI=1S/C23H29ClF4N4OS/c1-13-31-12-18(34-13)17(22(7-8-22)23(26,27)28)6-9-30-11-15(32(2)3)10-14-4-5-16(21(29)33)20(25)19(14)24/h4-5,12,15,17,30H,6-11H2,1-3H3,(H2,29,33)/t15-,17+/m0/s1
InChIKeyXJXHKHZCSDGQNL-DOTOQJQBSA-N
MW521.02 g/mol
LogP4.92
Rot. Bonds11

About 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]amino]propyl]-2-fluorobenzamide

3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]amino]propyl]-2-fluorobenzamide (PubChem CID 174189071) has the molecular formula C23H29ClF4N4OS and a molecular weight of 521.02 g/mol. Its IUPAC name is 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]amino]propyl]-2-fluorobenzamide.

Molecular Properties

Compound Name3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]amino]propyl]-2-fluorobenzamide
PubChem CID174189071
Molecular FormulaC23H29ClF4N4OS
Molecular Weight521.02 g/mol
Exact Mass520.17
IUPAC Name3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]amino]propyl]-2-fluorobenzamide
SMILESCc1ncc([C@@H](CCNC[C@H](Cc2ccc(C(N)=O)c(F)c2Cl)N(C)C)C2(C(F)(F)F)CC2)s1
InChIInChI=1S/C23H29ClF4N4OS/c1-13-31-12-18(34-13)17(22(7-8-22)23(26,27)28)6-9-30-11-15(32(2)3)10-14-4-5-16(21(29)33)20(25)19(14)24/h4-5,12,15,17,30H,6-11H2,1-3H3,(H2,29,33)/t15-,17+/m0/s1
InChIKeyXJXHKHZCSDGQNL-DOTOQJQBSA-N
XLogP4.92
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.02
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]amino]propyl]-2-fluorobenzamide 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-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]amino]propyl]-2-fluorobenzamide?
The IUPAC name of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]amino]propyl]-2-fluorobenzamide (CID 174189071) is 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]amino]propyl]-2-fluorobenzamide.
What is the SMILES notation for 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]amino]propyl]-2-fluorobenzamide?
The canonical SMILES for 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]amino]propyl]-2-fluorobenzamide is Cc1ncc([C@@H](CCNC[C@H](Cc2ccc(C(N)=O)c(F)c2Cl)N(C)C)C2(C(F)(F)F)CC2)s1.
What is the InChIKey of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]amino]propyl]-2-fluorobenzamide?
The InChIKey is XJXHKHZCSDGQNL-DOTOQJQBSA-N. The full InChI is InChI=1S/C23H29ClF4N4OS/c1-13-31-12-18(34-13)17(22(7-8-22)23(26,27)28)6-9-30-11-15(32(2)3)10-14-4-5-16(21(29)33)20(25)19(14)24/h4-5,12,15,17,30H,6-11H2,1-3H3,(H2,29,33)/t15-,17+/m0/s1.
What are the key properties of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]amino]propyl]-2-fluorobenzamide?
3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]amino]propyl]-2-fluorobenzamide has a molecular weight of 521.02 g/mol, XLogP of 4.92, 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-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propyl]amino]propyl]-2-fluorobenzamide is sourced from PubChem (CID 174189071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).