(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanoic acid

C26H23ClF4N2O4 — CID 118252444

IUPAC(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanoic acid
SMILESCOC[C@H](C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1ccc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C26H23ClF4N2O4/c1-37-14-17(25(35)36)11-20(33-24(34)23-9-6-18(13-32-23)26(29,30)31)10-15-2-4-16(5-3-15)21-12-19(27)7-8-22(21)28/h2-9,12-13,17,20H,10-11,14H2,1H3,(H,33,34)(H,35,36)/t17-,20+/m0/s1
InChIKeyYVQDONHLOZXBSO-FXAWDEMLSA-N
MW538.93 g/mol
LogP5.64
Rot. Bonds10

About (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanoic acid

(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanoic acid (PubChem CID 118252444) has the molecular formula C26H23ClF4N2O4 and a molecular weight of 538.93 g/mol. Its IUPAC name is (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanoic acid
PubChem CID118252444
Molecular FormulaC26H23ClF4N2O4
Molecular Weight538.93 g/mol
Exact Mass538.13
IUPAC Name(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanoic acid
SMILESCOC[C@H](C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1ccc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C26H23ClF4N2O4/c1-37-14-17(25(35)36)11-20(33-24(34)23-9-6-18(13-32-23)26(29,30)31)10-15-2-4-16(5-3-15)21-12-19(27)7-8-22(21)28/h2-9,12-13,17,20H,10-11,14H2,1H3,(H,33,34)(H,35,36)/t17-,20+/m0/s1
InChIKeyYVQDONHLOZXBSO-FXAWDEMLSA-N
XLogP5.64
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.93
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanoic acid (CID 118252444) is (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanoic acid is COC[C@H](C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1ccc(C(F)(F)F)cn1)C(=O)O.
What is the InChIKey of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanoic acid?
The InChIKey is YVQDONHLOZXBSO-FXAWDEMLSA-N. The full InChI is InChI=1S/C26H23ClF4N2O4/c1-37-14-17(25(35)36)11-20(33-24(34)23-9-6-18(13-32-23)26(29,30)31)10-15-2-4-16(5-3-15)21-12-19(27)7-8-22(21)28/h2-9,12-13,17,20H,10-11,14H2,1H3,(H,33,34)(H,35,36)/t17-,20+/m0/s1.
What are the key properties of (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanoic acid?
(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanoic acid has a molecular weight of 538.93 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 118252444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).