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

C25H24ClF4N3O2 — CID 69041250

IUPAC2-[[3-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCNC(=O)C(NCCC(c1ccc(C(F)(F)F)nc1)c1cc(Cl)ccc1OC)c1ccc(F)cc1
InChIInChI=1S/C25H24ClF4N3O2/c1-31-24(34)23(15-3-7-18(27)8-4-15)32-12-11-19(20-13-17(26)6-9-21(20)35-2)16-5-10-22(33-14-16)25(28,29)30/h3-10,13-14,19,23,32H,11-12H2,1-2H3,(H,31,34)
InChIKeyGEKNKGVJMOOFKY-UHFFFAOYSA-N
MW509.93 g/mol
LogP5.50
Rot. Bonds9

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

2-[[3-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide (PubChem CID 69041250) has the molecular formula C25H24ClF4N3O2 and a molecular weight of 509.93 g/mol. Its IUPAC name is 2-[[3-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[[3-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide
PubChem CID69041250
Molecular FormulaC25H24ClF4N3O2
Molecular Weight509.93 g/mol
Exact Mass509.15
IUPAC Name2-[[3-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCNC(=O)C(NCCC(c1ccc(C(F)(F)F)nc1)c1cc(Cl)ccc1OC)c1ccc(F)cc1
InChIInChI=1S/C25H24ClF4N3O2/c1-31-24(34)23(15-3-7-18(27)8-4-15)32-12-11-19(20-13-17(26)6-9-21(20)35-2)16-5-10-22(33-14-16)25(28,29)30/h3-10,13-14,19,23,32H,11-12H2,1-2H3,(H,31,34)
InChIKeyGEKNKGVJMOOFKY-UHFFFAOYSA-N
XLogP5.50
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 ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide with MolForge

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Related Compounds

(2R)-2-amino-N-[4-(2-chloro-4-pyridinyl)-3-methoxyphenyl]-4-methylpentanamide
CID 117813261
HIF-1 inhibitor-1
CID 139600307
4-(4-chloro-2-methylphenoxy)-N-(pyridin-2-ylmethyl)butanamide
CID 3111311
methyl N-[(10R,14S)-14-[4-(3-chloro-2-fluoro-6-methoxyphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 73052833
methyl N-[(10R,14S)-14-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 90060350
methyl N-[(10R,14S)-14-[4-[5-chloro-2-(difluoromethoxy)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 90060352
methyl N-[(10R,14S)-14-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
CID 90060356
picolinoyl-Phe(3-Cl)-nTyr(Me)-Gly(cBu)-Unk
CID 137364836
US11014963, Example 216
CID 137365700
N-[(1R)-1-[5-(3,5-dichloro-2-ethoxyphenyl)-3-fluoro-2-pyridinyl]ethyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide
CID 44455089
N-[(1R)-1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide
CID 44455366
6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-N-(cyclopropylmethyl)pyridine-2-carboxamide
CID 71519327

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide?
The IUPAC name of 2-[[3-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide (CID 69041250) is 2-[[3-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide.
What is the SMILES notation for 2-[[3-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide?
The canonical SMILES for 2-[[3-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide is CNC(=O)C(NCCC(c1ccc(C(F)(F)F)nc1)c1cc(Cl)ccc1OC)c1ccc(F)cc1.
What is the InChIKey of 2-[[3-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide?
The InChIKey is GEKNKGVJMOOFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF4N3O2/c1-31-24(34)23(15-3-7-18(27)8-4-15)32-12-11-19(20-13-17(26)6-9-21(20)35-2)16-5-10-22(33-14-16)25(28,29)30/h3-10,13-14,19,23,32H,11-12H2,1-2H3,(H,31,34).
What are the key properties of 2-[[3-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide?
2-[[3-(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 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 69041250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).