4-[(2S)-3-[[(3R)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N,3-dimethylbenzamide

C26H32ClF3N4O2 — CID 166025570

IUPAC4-[(2S)-3-[[(3R)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N,3-dimethylbenzamide
SMILESCNC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2ccc(Cl)cn2)C2(C(F)(F)F)CC2)N(C)C)c(C)c1
InChIInChI=1S/C26H32ClF3N4O2/c1-16-11-18(24(36)31-2)6-5-17(16)12-20(34(3)4)15-33-23(35)13-21(22-8-7-19(27)14-32-22)25(9-10-25)26(28,29)30/h5-8,11,14,20-21H,9-10,12-13,15H2,1-4H3,(H,31,36)(H,33,35)/t20-,21-/m0/s1
InChIKeyXASNTNQKOKCSLQ-SFTDATJTSA-N
MW525.02 g/mol
LogP4.51
Rot. Bonds10

About 4-[(2S)-3-[[(3R)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N,3-dimethylbenzamide

4-[(2S)-3-[[(3R)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N,3-dimethylbenzamide (PubChem CID 166025570) has the molecular formula C26H32ClF3N4O2 and a molecular weight of 525.02 g/mol. Its IUPAC name is 4-[(2S)-3-[[(3R)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N,3-dimethylbenzamide.

Molecular Properties

Compound Name4-[(2S)-3-[[(3R)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N,3-dimethylbenzamide
PubChem CID166025570
Molecular FormulaC26H32ClF3N4O2
Molecular Weight525.02 g/mol
Exact Mass524.22
IUPAC Name4-[(2S)-3-[[(3R)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N,3-dimethylbenzamide
SMILESCNC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2ccc(Cl)cn2)C2(C(F)(F)F)CC2)N(C)C)c(C)c1
InChIInChI=1S/C26H32ClF3N4O2/c1-16-11-18(24(36)31-2)6-5-17(16)12-20(34(3)4)15-33-23(35)13-21(22-8-7-19(27)14-32-22)25(9-10-25)26(28,29)30/h5-8,11,14,20-21H,9-10,12-13,15H2,1-4H3,(H,31,36)(H,33,35)/t20-,21-/m0/s1
InChIKeyXASNTNQKOKCSLQ-SFTDATJTSA-N
XLogP4.51
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.02
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[[(3R)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N,3-dimethylbenzamide?
The IUPAC name of 4-[(2S)-3-[[(3R)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N,3-dimethylbenzamide (CID 166025570) is 4-[(2S)-3-[[(3R)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N,3-dimethylbenzamide.
What is the SMILES notation for 4-[(2S)-3-[[(3R)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N,3-dimethylbenzamide?
The canonical SMILES for 4-[(2S)-3-[[(3R)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N,3-dimethylbenzamide is CNC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2ccc(Cl)cn2)C2(C(F)(F)F)CC2)N(C)C)c(C)c1.
What is the InChIKey of 4-[(2S)-3-[[(3R)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N,3-dimethylbenzamide?
The InChIKey is XASNTNQKOKCSLQ-SFTDATJTSA-N. The full InChI is InChI=1S/C26H32ClF3N4O2/c1-16-11-18(24(36)31-2)6-5-17(16)12-20(34(3)4)15-33-23(35)13-21(22-8-7-19(27)14-32-22)25(9-10-25)26(28,29)30/h5-8,11,14,20-21H,9-10,12-13,15H2,1-4H3,(H,31,36)(H,33,35)/t20-,21-/m0/s1.
What are the key properties of 4-[(2S)-3-[[(3R)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N,3-dimethylbenzamide?
4-[(2S)-3-[[(3R)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N,3-dimethylbenzamide has a molecular weight of 525.02 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[[(3R)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N,3-dimethylbenzamide is sourced from PubChem (CID 166025570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).