2-(4-cyclopropyl-2-fluoro-N-[(3R)-3-methoxycarbonylmorpholine-4-carbonyl]anilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetic acid

C24H23F4N3O6 — CID 166078105

IUPAC2-(4-cyclopropyl-2-fluoro-N-[(3R)-3-methoxycarbonylmorpholine-4-carbonyl]anilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetic acid
SMILESCOC(=O)[C@H]1COCCN1C(=O)N(c1ccc(C2CC2)cc1F)C(C(=O)O)c1cnccc1C(F)(F)F
InChIInChI=1S/C24H23F4N3O6/c1-36-22(34)19-12-37-9-8-30(19)23(35)31(18-5-4-14(10-17(18)25)13-2-3-13)20(21(32)33)15-11-29-7-6-16(15)24(26,27)28/h4-7,10-11,13,19-20H,2-3,8-9,12H2,1H3,(H,32,33)/t19-,20?/m1/s1
InChIKeyGWYXZMXPDIIUIK-FIWHBWSRSA-N
MW525.46 g/mol
LogP3.74
Rot. Bonds6

About 2-(4-cyclopropyl-2-fluoro-N-[(3R)-3-methoxycarbonylmorpholine-4-carbonyl]anilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetic acid

2-(4-cyclopropyl-2-fluoro-N-[(3R)-3-methoxycarbonylmorpholine-4-carbonyl]anilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetic acid (PubChem CID 166078105) has the molecular formula C24H23F4N3O6 and a molecular weight of 525.46 g/mol. Its IUPAC name is 2-(4-cyclopropyl-2-fluoro-N-[(3R)-3-methoxycarbonylmorpholine-4-carbonyl]anilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-(4-cyclopropyl-2-fluoro-N-[(3R)-3-methoxycarbonylmorpholine-4-carbonyl]anilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetic acid
PubChem CID166078105
Molecular FormulaC24H23F4N3O6
Molecular Weight525.46 g/mol
Exact Mass525.15
IUPAC Name2-(4-cyclopropyl-2-fluoro-N-[(3R)-3-methoxycarbonylmorpholine-4-carbonyl]anilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetic acid
SMILESCOC(=O)[C@H]1COCCN1C(=O)N(c1ccc(C2CC2)cc1F)C(C(=O)O)c1cnccc1C(F)(F)F
InChIInChI=1S/C24H23F4N3O6/c1-36-22(34)19-12-37-9-8-30(19)23(35)31(18-5-4-14(10-17(18)25)13-2-3-13)20(21(32)33)15-11-29-7-6-16(15)24(26,27)28/h4-7,10-11,13,19-20H,2-3,8-9,12H2,1H3,(H,32,33)/t19-,20?/m1/s1
InChIKeyGWYXZMXPDIIUIK-FIWHBWSRSA-N
XLogP3.74
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-cyclopropyl-2-fluoro-N-[(3R)-3-methoxycarbonylmorpholine-4-carbonyl]anilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetic acid with MolForge

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Related Compounds

(3R)-4-[(4-cyclopropyl-2-fluorophenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]morpholine-3-carboxylic acid
CID 166078140
methyl (2S)-1-[(4-cyclopropyl-2-fluorophenyl)-[2-oxo-2-phenylmethoxy-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]pyrrolidine-2-carboxylate
CID 166078106
N-(4-cyclopropyl-2-fluorophenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-4-methoxypyrrolidine-2-carboxamide
CID 166040902
methyl 4-(3-fluoropyridine-4-carbonyl)morpholine-3-carboxylate
CID 115670106
methyl 4-[(3-fluorophenyl)carbamoyl]morpholine-3-carboxylate
CID 104774908
methyl 4-(4-chloro-2,5-difluorobenzoyl)morpholine-3-carboxylate
CID 115868973
methyl 4-(2-pyridin-4-ylsulfanylacetyl)morpholine-3-carboxylate
CID 115669932
methyl 4-(2,3-dimethylbutanoyl)morpholine-3-carboxylate
CID 115670189
methyl 4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylate
CID 115670093
methyl 4-(imidazole-1-carbonyl)morpholine-3-carboxylate
CID 104775330
methyl 4-(2-fluoro-6-hydroxybenzoyl)morpholine-3-carboxylate
CID 104919956
methyl 4-(2,2-difluoroacetyl)morpholine-3-carboxylate
CID 103514384

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-2-fluoro-N-[(3R)-3-methoxycarbonylmorpholine-4-carbonyl]anilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetic acid?
The IUPAC name of 2-(4-cyclopropyl-2-fluoro-N-[(3R)-3-methoxycarbonylmorpholine-4-carbonyl]anilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetic acid (CID 166078105) is 2-(4-cyclopropyl-2-fluoro-N-[(3R)-3-methoxycarbonylmorpholine-4-carbonyl]anilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-(4-cyclopropyl-2-fluoro-N-[(3R)-3-methoxycarbonylmorpholine-4-carbonyl]anilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-(4-cyclopropyl-2-fluoro-N-[(3R)-3-methoxycarbonylmorpholine-4-carbonyl]anilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetic acid is COC(=O)[C@H]1COCCN1C(=O)N(c1ccc(C2CC2)cc1F)C(C(=O)O)c1cnccc1C(F)(F)F.
What is the InChIKey of 2-(4-cyclopropyl-2-fluoro-N-[(3R)-3-methoxycarbonylmorpholine-4-carbonyl]anilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetic acid?
The InChIKey is GWYXZMXPDIIUIK-FIWHBWSRSA-N. The full InChI is InChI=1S/C24H23F4N3O6/c1-36-22(34)19-12-37-9-8-30(19)23(35)31(18-5-4-14(10-17(18)25)13-2-3-13)20(21(32)33)15-11-29-7-6-16(15)24(26,27)28/h4-7,10-11,13,19-20H,2-3,8-9,12H2,1H3,(H,32,33)/t19-,20?/m1/s1.
What are the key properties of 2-(4-cyclopropyl-2-fluoro-N-[(3R)-3-methoxycarbonylmorpholine-4-carbonyl]anilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetic acid?
2-(4-cyclopropyl-2-fluoro-N-[(3R)-3-methoxycarbonylmorpholine-4-carbonyl]anilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetic acid has a molecular weight of 525.46 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-2-fluoro-N-[(3R)-3-methoxycarbonylmorpholine-4-carbonyl]anilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetic acid is sourced from PubChem (CID 166078105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).