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

C25H29ClF4N4O2 — CID 165404913

IUPAC3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C[C@@H](CNC(=O)CC(c2cncc(F)c2)C2(C(F)(F)F)CC2)N(C)C)c(Cl)c1
InChIInChI=1S/C25H29ClF4N4O2/c1-31-23(36)16-5-4-15(21(26)10-16)9-19(34(2)3)14-33-22(35)11-20(17-8-18(27)13-32-12-17)24(6-7-24)25(28,29)30/h4-5,8,10,12-13,19-20H,6-7,9,11,14H2,1-3H3,(H,31,36)(H,33,35)/t19-,20?/m0/s1
InChIKeyDUEBLOJVCUSEEJ-XJDOXCRVSA-N
MW528.98 g/mol
LogP4.34
Rot. Bonds10

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

3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide (PubChem CID 165404913) has the molecular formula C25H29ClF4N4O2 and a molecular weight of 528.98 g/mol. Its IUPAC name is 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide
PubChem CID165404913
Molecular FormulaC25H29ClF4N4O2
Molecular Weight528.98 g/mol
Exact Mass528.19
IUPAC Name3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C[C@@H](CNC(=O)CC(c2cncc(F)c2)C2(C(F)(F)F)CC2)N(C)C)c(Cl)c1
InChIInChI=1S/C25H29ClF4N4O2/c1-31-23(36)16-5-4-15(21(26)10-16)9-19(34(2)3)14-33-22(35)11-20(17-8-18(27)13-32-12-17)24(6-7-24)25(28,29)30/h4-5,8,10,12-13,19-20H,6-7,9,11,14H2,1-3H3,(H,31,36)(H,33,35)/t19-,20?/m0/s1
InChIKeyDUEBLOJVCUSEEJ-XJDOXCRVSA-N
XLogP4.34
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.98
LogP ≤ 54.34
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-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide?
The IUPAC name of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide (CID 165404913) is 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide.
What is the SMILES notation for 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide?
The canonical SMILES for 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide is CNC(=O)c1ccc(C[C@@H](CNC(=O)CC(c2cncc(F)c2)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-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide?
The InChIKey is DUEBLOJVCUSEEJ-XJDOXCRVSA-N. The full InChI is InChI=1S/C25H29ClF4N4O2/c1-31-23(36)16-5-4-15(21(26)10-16)9-19(34(2)3)14-33-22(35)11-20(17-8-18(27)13-32-12-17)24(6-7-24)25(28,29)30/h4-5,8,10,12-13,19-20H,6-7,9,11,14H2,1-3H3,(H,31,36)(H,33,35)/t19-,20?/m0/s1.
What are the key properties of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide?
3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide has a molecular weight of 528.98 g/mol, XLogP of 4.34, 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-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide is sourced from PubChem (CID 165404913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).