(2S)-2-[4-chloro-3-methoxy-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide

C25H24ClF4N3O2 — CID 69039826

IUPAC(2S)-2-[4-chloro-3-methoxy-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCNC(=O)[C@H](c1ccc(F)cc1)N(CCCc1ccc(C(F)(F)F)nc1)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C25H24ClF4N3O2/c1-31-24(34)23(17-6-8-18(27)9-7-17)33(19-10-11-20(26)21(14-19)35-2)13-3-4-16-5-12-22(32-15-16)25(28,29)30/h5-12,14-15,23H,3-4,13H2,1-2H3,(H,31,34)/t23-/m0/s1
InChIKeyGUZPAMCIWLPAPP-QHCPKHFHSA-N
MW509.93 g/mol
LogP5.83
Rot. Bonds9

About (2S)-2-[4-chloro-3-methoxy-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide

(2S)-2-[4-chloro-3-methoxy-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide (PubChem CID 69039826) has the molecular formula C25H24ClF4N3O2 and a molecular weight of 509.93 g/mol. Its IUPAC name is (2S)-2-[4-chloro-3-methoxy-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide.

Molecular Properties

Compound Name(2S)-2-[4-chloro-3-methoxy-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide
PubChem CID69039826
Molecular FormulaC25H24ClF4N3O2
Molecular Weight509.93 g/mol
Exact Mass509.15
IUPAC Name(2S)-2-[4-chloro-3-methoxy-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCNC(=O)[C@H](c1ccc(F)cc1)N(CCCc1ccc(C(F)(F)F)nc1)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C25H24ClF4N3O2/c1-31-24(34)23(17-6-8-18(27)9-7-17)33(19-10-11-20(26)21(14-19)35-2)13-3-4-16-5-12-22(32-15-16)25(28,29)30/h5-12,14-15,23H,3-4,13H2,1-2H3,(H,31,34)/t23-/m0/s1
InChIKeyGUZPAMCIWLPAPP-QHCPKHFHSA-N
XLogP5.83
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.93
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-3-methoxy-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide?
The IUPAC name of (2S)-2-[4-chloro-3-methoxy-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide (CID 69039826) is (2S)-2-[4-chloro-3-methoxy-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide.
What is the SMILES notation for (2S)-2-[4-chloro-3-methoxy-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide?
The canonical SMILES for (2S)-2-[4-chloro-3-methoxy-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide is CNC(=O)[C@H](c1ccc(F)cc1)N(CCCc1ccc(C(F)(F)F)nc1)c1ccc(Cl)c(OC)c1.
What is the InChIKey of (2S)-2-[4-chloro-3-methoxy-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide?
The InChIKey is GUZPAMCIWLPAPP-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24ClF4N3O2/c1-31-24(34)23(17-6-8-18(27)9-7-17)33(19-10-11-20(26)21(14-19)35-2)13-3-4-16-5-12-22(32-15-16)25(28,29)30/h5-12,14-15,23H,3-4,13H2,1-2H3,(H,31,34)/t23-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-3-methoxy-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide?
(2S)-2-[4-chloro-3-methoxy-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide has a molecular weight of 509.93 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-3-methoxy-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 69039826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).