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

C25H29Cl2F3N4O2 — CID 165405313

IUPAC3-chloro-4-[(2S)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C[C@@H](CNC(=O)CC(c2ccc(Cl)cn2)C2(C(F)(F)F)CC2)N(C)C)c(Cl)c1
InChIInChI=1S/C25H29Cl2F3N4O2/c1-31-23(36)16-5-4-15(20(27)11-16)10-18(34(2)3)14-33-22(35)12-19(21-7-6-17(26)13-32-21)24(8-9-24)25(28,29)30/h4-7,11,13,18-19H,8-10,12,14H2,1-3H3,(H,31,36)(H,33,35)/t18-,19?/m0/s1
InChIKeyNPYGQAUFVBBPIH-OYKVQYDMSA-N
MW545.43 g/mol
LogP4.85
Rot. Bonds10

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

3-chloro-4-[(2S)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N-methylbenzamide (PubChem CID 165405313) has the molecular formula C25H29Cl2F3N4O2 and a molecular weight of 545.43 g/mol. Its IUPAC name is 3-chloro-4-[(2S)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-chloro-4-[(2S)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N-methylbenzamide
PubChem CID165405313
Molecular FormulaC25H29Cl2F3N4O2
Molecular Weight545.43 g/mol
Exact Mass544.16
IUPAC Name3-chloro-4-[(2S)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C[C@@H](CNC(=O)CC(c2ccc(Cl)cn2)C2(C(F)(F)F)CC2)N(C)C)c(Cl)c1
InChIInChI=1S/C25H29Cl2F3N4O2/c1-31-23(36)16-5-4-15(20(27)11-16)10-18(34(2)3)14-33-22(35)12-19(21-7-6-17(26)13-32-21)24(8-9-24)25(28,29)30/h4-7,11,13,18-19H,8-10,12,14H2,1-3H3,(H,31,36)(H,33,35)/t18-,19?/m0/s1
InChIKeyNPYGQAUFVBBPIH-OYKVQYDMSA-N
XLogP4.85
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.43
LogP ≤ 54.85
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)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N-methylbenzamide?
The IUPAC name of 3-chloro-4-[(2S)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N-methylbenzamide (CID 165405313) is 3-chloro-4-[(2S)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N-methylbenzamide.
What is the SMILES notation for 3-chloro-4-[(2S)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N-methylbenzamide?
The canonical SMILES for 3-chloro-4-[(2S)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N-methylbenzamide is CNC(=O)c1ccc(C[C@@H](CNC(=O)CC(c2ccc(Cl)cn2)C2(C(F)(F)F)CC2)N(C)C)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2S)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N-methylbenzamide?
The InChIKey is NPYGQAUFVBBPIH-OYKVQYDMSA-N. The full InChI is InChI=1S/C25H29Cl2F3N4O2/c1-31-23(36)16-5-4-15(20(27)11-16)10-18(34(2)3)14-33-22(35)12-19(21-7-6-17(26)13-32-21)24(8-9-24)25(28,29)30/h4-7,11,13,18-19H,8-10,12,14H2,1-3H3,(H,31,36)(H,33,35)/t18-,19?/m0/s1.
What are the key properties of 3-chloro-4-[(2S)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N-methylbenzamide?
3-chloro-4-[(2S)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N-methylbenzamide has a molecular weight of 545.43 g/mol, XLogP of 4.85, 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)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-N-methylbenzamide is sourced from PubChem (CID 165405313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).