3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(4-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide

C26H32ClF3N4O2 — CID 165404954

IUPAC3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(4-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C[C@@H](CNC(=O)CC(c2cc(C)ccn2)C2(C(F)(F)F)CC2)N(C)C)c(Cl)c1
InChIInChI=1S/C26H32ClF3N4O2/c1-16-7-10-32-22(11-16)20(25(8-9-25)26(28,29)30)14-23(35)33-15-19(34(3)4)12-17-5-6-18(13-21(17)27)24(36)31-2/h5-7,10-11,13,19-20H,8-9,12,14-15H2,1-4H3,(H,31,36)(H,33,35)/t19-,20?/m0/s1
InChIKeyJSVFPUOQKWXETE-XJDOXCRVSA-N
MW525.02 g/mol
LogP4.51
Rot. Bonds10

About 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(4-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide

3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(4-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide (PubChem CID 165404954) has the molecular formula C26H32ClF3N4O2 and a molecular weight of 525.02 g/mol. Its IUPAC name is 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(4-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(4-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide
PubChem CID165404954
Molecular FormulaC26H32ClF3N4O2
Molecular Weight525.02 g/mol
Exact Mass524.22
IUPAC Name3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(4-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C[C@@H](CNC(=O)CC(c2cc(C)ccn2)C2(C(F)(F)F)CC2)N(C)C)c(Cl)c1
InChIInChI=1S/C26H32ClF3N4O2/c1-16-7-10-32-22(11-16)20(25(8-9-25)26(28,29)30)14-23(35)33-15-19(34(3)4)12-17-5-6-18(13-21(17)27)24(36)31-2/h5-7,10-11,13,19-20H,8-9,12,14-15H2,1-4H3,(H,31,36)(H,33,35)/t19-,20?/m0/s1
InChIKeyJSVFPUOQKWXETE-XJDOXCRVSA-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 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(4-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide?
The IUPAC name of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(4-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide (CID 165404954) is 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(4-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide.
What is the SMILES notation for 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(4-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide?
The canonical SMILES for 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(4-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide is CNC(=O)c1ccc(C[C@@H](CNC(=O)CC(c2cc(C)ccn2)C2(C(F)(F)F)CC2)N(C)C)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(4-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide?
The InChIKey is JSVFPUOQKWXETE-XJDOXCRVSA-N. The full InChI is InChI=1S/C26H32ClF3N4O2/c1-16-7-10-32-22(11-16)20(25(8-9-25)26(28,29)30)14-23(35)33-15-19(34(3)4)12-17-5-6-18(13-21(17)27)24(36)31-2/h5-7,10-11,13,19-20H,8-9,12,14-15H2,1-4H3,(H,31,36)(H,33,35)/t19-,20?/m0/s1.
What are the key properties of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(4-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide?
3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(4-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide 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 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(4-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide is sourced from PubChem (CID 165404954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).