(2R)-2-[[(1S)-1-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide

C25H24ClF4N3O2 — CID 25096862

IUPAC(2R)-2-[[(1S)-1-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCNC(=O)[C@H](N[C@@H](CCc1ccc(C(F)(F)F)nc1)c1cc(Cl)ccc1OC)c1ccc(F)cc1
InChIInChI=1S/C25H24ClF4N3O2/c1-31-24(34)23(16-5-8-18(27)9-6-16)33-20(19-13-17(26)7-11-21(19)35-2)10-3-15-4-12-22(32-14-15)25(28,29)30/h4-9,11-14,20,23,33H,3,10H2,1-2H3,(H,31,34)/t20-,23+/m0/s1
InChIKeyUBMRCKOFKFMMPR-NZQKXSOJSA-N
MW509.93 g/mol
LogP5.65
Rot. Bonds9

About (2R)-2-[[(1S)-1-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide

(2R)-2-[[(1S)-1-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide (PubChem CID 25096862) has the molecular formula C25H24ClF4N3O2 and a molecular weight of 509.93 g/mol. Its IUPAC name is (2R)-2-[[(1S)-1-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide.

Molecular Properties

Compound Name(2R)-2-[[(1S)-1-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide
PubChem CID25096862
Molecular FormulaC25H24ClF4N3O2
Molecular Weight509.93 g/mol
Exact Mass509.15
IUPAC Name(2R)-2-[[(1S)-1-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCNC(=O)[C@H](N[C@@H](CCc1ccc(C(F)(F)F)nc1)c1cc(Cl)ccc1OC)c1ccc(F)cc1
InChIInChI=1S/C25H24ClF4N3O2/c1-31-24(34)23(16-5-8-18(27)9-6-16)33-20(19-13-17(26)7-11-21(19)35-2)10-3-15-4-12-22(32-14-15)25(28,29)30/h4-9,11-14,20,23,33H,3,10H2,1-2H3,(H,31,34)/t20-,23+/m0/s1
InChIKeyUBMRCKOFKFMMPR-NZQKXSOJSA-N
XLogP5.65
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.93
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-1-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide?
The IUPAC name of (2R)-2-[[(1S)-1-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide (CID 25096862) is (2R)-2-[[(1S)-1-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide.
What is the SMILES notation for (2R)-2-[[(1S)-1-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide?
The canonical SMILES for (2R)-2-[[(1S)-1-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide is CNC(=O)[C@H](N[C@@H](CCc1ccc(C(F)(F)F)nc1)c1cc(Cl)ccc1OC)c1ccc(F)cc1.
What is the InChIKey of (2R)-2-[[(1S)-1-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide?
The InChIKey is UBMRCKOFKFMMPR-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H24ClF4N3O2/c1-31-24(34)23(16-5-8-18(27)9-6-16)33-20(19-13-17(26)7-11-21(19)35-2)10-3-15-4-12-22(32-14-15)25(28,29)30/h4-9,11-14,20,23,33H,3,10H2,1-2H3,(H,31,34)/t20-,23+/m0/s1.
What are the key properties of (2R)-2-[[(1S)-1-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide?
(2R)-2-[[(1S)-1-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide has a molecular weight of 509.93 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S)-1-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 25096862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).