4-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid

C29H22ClF4N3O4 — CID 16739915

IUPAC4-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)N[C@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C29H22ClF4N3O4/c30-21-11-14-24(35-17-21)28(16-18-5-2-1-3-6-18,20-7-4-8-23(15-20)41-29(33,34)26(31)32)37-27(40)36-22-12-9-19(10-13-22)25(38)39/h1-15,17,26H,16H2,(H,38,39)(H2,36,37,40)/t28-/m1/s1
InChIKeyPXCABVCPSJJVNJ-MUUNZHRXSA-N
MW587.96 g/mol
LogP6.98
Rot. Bonds10

About 4-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid

4-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid (PubChem CID 16739915) has the molecular formula C29H22ClF4N3O4 and a molecular weight of 587.96 g/mol. Its IUPAC name is 4-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid
PubChem CID16739915
Molecular FormulaC29H22ClF4N3O4
Molecular Weight587.96 g/mol
Exact Mass587.12
IUPAC Name4-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)N[C@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C29H22ClF4N3O4/c30-21-11-14-24(35-17-21)28(16-18-5-2-1-3-6-18,20-7-4-8-23(15-20)41-29(33,34)26(31)32)37-27(40)36-22-12-9-19(10-13-22)25(38)39/h1-15,17,26H,16H2,(H,38,39)(H2,36,37,40)/t28-/m1/s1
InChIKeyPXCABVCPSJJVNJ-MUUNZHRXSA-N
XLogP6.98
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.96
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,3,3,3-pentafluoropropyl)urea
CID 58920709
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea
CID 58921056
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
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-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3,3,3-trifluoropropyl)urea
CID 71460261
Methyl 4-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoylamino]benzoate
CID 71574661
5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridin-2-yl]-1H-pyrrole-3-carboxylic acid
CID 51001285
3-(5-(5-Chloro-2-(((3'-(trifluoromethoxy)-[1,1'-biphenyl]-4-yl)amino)methyl)phenyl)picolinamido)propanoic acid
CID 71059999
4-[(2-{5-[5-Chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-2-yl}-3-cyclopropylpropanoyl) amino]benzoic acid
CID 118548597
US10143681, Example 33
CID 134261949
US10143681, Example 32
CID 134262026

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid?
The IUPAC name of 4-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid (CID 16739915) is 4-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid?
The canonical SMILES for 4-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid is O=C(Nc1ccc(C(=O)O)cc1)N[C@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 4-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid?
The InChIKey is PXCABVCPSJJVNJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H22ClF4N3O4/c30-21-11-14-24(35-17-21)28(16-18-5-2-1-3-6-18,20-7-4-8-23(15-20)41-29(33,34)26(31)32)37-27(40)36-22-12-9-19(10-13-22)25(38)39/h1-15,17,26H,16H2,(H,38,39)(H2,36,37,40)/t28-/m1/s1.
What are the key properties of 4-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid?
4-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid has a molecular weight of 587.96 g/mol, XLogP of 6.98, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 16739915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).