methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[6-[4-(trifluoromethyl)phenoxy]isoquinoline-3-carbonyl]amino]propanoate

C33H23ClF4N2O4 — CID 68868651

IUPACmethyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[6-[4-(trifluoromethyl)phenoxy]isoquinoline-3-carbonyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2cn1)c1ccc(-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C33H23ClF4N2O4/c1-43-31(41)17-29(20-4-2-19(3-5-20)21-7-13-28(35)27(34)15-21)40-32(42)30-16-23-14-26(10-6-22(23)18-39-30)44-25-11-8-24(9-12-25)33(36,37)38/h2-16,18,29H,17H2,1H3,(H,40,42)
InChIKeyIFFWDGXVMLXQHA-UHFFFAOYSA-N
MW623.00 g/mol
LogP8.54
Rot. Bonds8

About methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[6-[4-(trifluoromethyl)phenoxy]isoquinoline-3-carbonyl]amino]propanoate

methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[6-[4-(trifluoromethyl)phenoxy]isoquinoline-3-carbonyl]amino]propanoate (PubChem CID 68868651) has the molecular formula C33H23ClF4N2O4 and a molecular weight of 623.00 g/mol. Its IUPAC name is methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[6-[4-(trifluoromethyl)phenoxy]isoquinoline-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[6-[4-(trifluoromethyl)phenoxy]isoquinoline-3-carbonyl]amino]propanoate
PubChem CID68868651
Molecular FormulaC33H23ClF4N2O4
Molecular Weight623.00 g/mol
Exact Mass622.13
IUPAC Namemethyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[6-[4-(trifluoromethyl)phenoxy]isoquinoline-3-carbonyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2cn1)c1ccc(-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C33H23ClF4N2O4/c1-43-31(41)17-29(20-4-2-19(3-5-20)21-7-13-28(35)27(34)15-21)40-32(42)30-16-23-14-26(10-6-22(23)18-39-30)44-25-11-8-24(9-12-25)33(36,37)38/h2-16,18,29H,17H2,1H3,(H,40,42)
InChIKeyIFFWDGXVMLXQHA-UHFFFAOYSA-N
XLogP8.54
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.00
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[6-[4-(trifluoromethyl)phenoxy]isoquinoline-3-carbonyl]amino]propanoate 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
(2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(3,5-difluorobenzoyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
CID 58327254
3-(5-(5-Chloro-2-(((3'-(trifluoromethoxy)-[1,1'-biphenyl]-4-yl)amino)methyl)phenyl)picolinamido)propanoic acid
CID 71059999
3-[[5-[5-Chloro-2-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060094
3-[[5-[5-Chloro-2-[[3-chloro-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060095
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-chlorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 71499432
picolinoyl-D-Phe(3-Cl)-nTyr(Me)-Val-Unk
CID 137364897
picolinoyl-Gly-Phe(3-Cl)-nTyr(Me)-Val-Unk
CID 137364934
picolinoyl-Phe(3-Cl)-nTyr(Me)-Gly(cPr)-Unk
CID 137364961
picolinoyl-Phe(3-Cl)-nTyr(Me)-Val-Unk
CID 137365045
US11014963, Example 215
CID 137365717

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[6-[4-(trifluoromethyl)phenoxy]isoquinoline-3-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[6-[4-(trifluoromethyl)phenoxy]isoquinoline-3-carbonyl]amino]propanoate (CID 68868651) is methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[6-[4-(trifluoromethyl)phenoxy]isoquinoline-3-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[6-[4-(trifluoromethyl)phenoxy]isoquinoline-3-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[6-[4-(trifluoromethyl)phenoxy]isoquinoline-3-carbonyl]amino]propanoate is COC(=O)CC(NC(=O)c1cc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2cn1)c1ccc(-c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[6-[4-(trifluoromethyl)phenoxy]isoquinoline-3-carbonyl]amino]propanoate?
The InChIKey is IFFWDGXVMLXQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23ClF4N2O4/c1-43-31(41)17-29(20-4-2-19(3-5-20)21-7-13-28(35)27(34)15-21)40-32(42)30-16-23-14-26(10-6-22(23)18-39-30)44-25-11-8-24(9-12-25)33(36,37)38/h2-16,18,29H,17H2,1H3,(H,40,42).
What are the key properties of methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[6-[4-(trifluoromethyl)phenoxy]isoquinoline-3-carbonyl]amino]propanoate?
methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[6-[4-(trifluoromethyl)phenoxy]isoquinoline-3-carbonyl]amino]propanoate has a molecular weight of 623.00 g/mol, XLogP of 8.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[6-[4-(trifluoromethyl)phenoxy]isoquinoline-3-carbonyl]amino]propanoate is sourced from PubChem (CID 68868651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).