ethyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoate

C35H28ClF9N2O4 — CID 86613589

IUPACethyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(C[C@](NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C35H28ClF9N2O4/c1-2-50-30(48)5-3-4-20-6-8-21(9-7-20)18-33(29-13-11-24(36)19-46-29,23-15-25(37)17-26(16-23)51-35(44,45)32(39)40)47-31(49)22-10-12-28(38)27(14-22)34(41,42)43/h6-17,19,32H,2-5,18H2,1H3,(H,47,49)/t33-/m0/s1
InChIKeySBRPWCKOURPRLG-XIFFEERXSA-N
MW747.05 g/mol
LogP9.07
Rot. Bonds14

About ethyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoate

ethyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoate (PubChem CID 86613589) has the molecular formula C35H28ClF9N2O4 and a molecular weight of 747.05 g/mol. Its IUPAC name is ethyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoate
PubChem CID86613589
Molecular FormulaC35H28ClF9N2O4
Molecular Weight747.05 g/mol
Exact Mass746.16
IUPAC Nameethyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(C[C@](NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C35H28ClF9N2O4/c1-2-50-30(48)5-3-4-20-6-8-21(9-7-20)18-33(29-13-11-24(36)19-46-29,23-15-25(37)17-26(16-23)51-35(44,45)32(39)40)47-31(49)22-10-12-28(38)27(14-22)34(41,42)43/h6-17,19,32H,2-5,18H2,1H3,(H,47,49)/t33-/m0/s1
InChIKeySBRPWCKOURPRLG-XIFFEERXSA-N
XLogP9.07
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.05
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze ethyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoate with MolForge

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Related Compounds

N-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 58921211
US11014963, Example 216
CID 137365700
8-Chloro-2-propyl-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]isoquinolin-1-one
CID 46917791
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-ethylurea
CID 71451229
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-propylurea
CID 71453045
1-[[4-[3-[3-[(5-Chloropyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid
CID 155379152
N-[(3-methoxyphenyl)methyl]-2-[4-[(2-phenoxyethylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 44527390
4-(5-chloro-2-pyridinyl)-N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride
CID 44532629
MAT-POS-f42f3716-3
CID 154873532
US20240158414, Example 72
CID 156249209
US20240158414, Example 8
CID 156249302
US20240158414, Example 13
CID 156249337

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoate?
The IUPAC name of ethyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoate (CID 86613589) is ethyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoate.
What is the SMILES notation for ethyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoate?
The canonical SMILES for ethyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoate is CCOC(=O)CCCc1ccc(C[C@](NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1.
What is the InChIKey of ethyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoate?
The InChIKey is SBRPWCKOURPRLG-XIFFEERXSA-N. The full InChI is InChI=1S/C35H28ClF9N2O4/c1-2-50-30(48)5-3-4-20-6-8-21(9-7-20)18-33(29-13-11-24(36)19-46-29,23-15-25(37)17-26(16-23)51-35(44,45)32(39)40)47-31(49)22-10-12-28(38)27(14-22)34(41,42)43/h6-17,19,32H,2-5,18H2,1H3,(H,47,49)/t33-/m0/s1.
What are the key properties of ethyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoate?
ethyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoate has a molecular weight of 747.05 g/mol, XLogP of 9.07, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]butanoate is sourced from PubChem (CID 86613589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).