5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylheptanoic acid

C28H35ClF3NO4S — CID 68588142

IUPAC5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylheptanoic acid
SMILESCCCC(CCC(CC)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H35ClF3NO4S/c1-6-14-27(24(34)35,33-25(36)37-26(3,4)5)15-13-18(7-2)22-12-11-21(17-23(22)29)38-20-10-8-9-19(16-20)28(30,31)32/h8-12,16-18H,6-7,13-15H2,1-5H3,(H,33,36)(H,34,35)
InChIKeyDFPPFOCUHKIVBB-UHFFFAOYSA-N
MW574.11 g/mol
LogP8.93
Rot. Bonds11

About 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylheptanoic acid

5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylheptanoic acid (PubChem CID 68588142) has the molecular formula C28H35ClF3NO4S and a molecular weight of 574.11 g/mol. Its IUPAC name is 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylheptanoic acid.

Molecular Properties

Compound Name5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylheptanoic acid
PubChem CID68588142
Molecular FormulaC28H35ClF3NO4S
Molecular Weight574.11 g/mol
Exact Mass573.19
IUPAC Name5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylheptanoic acid
SMILESCCCC(CCC(CC)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H35ClF3NO4S/c1-6-14-27(24(34)35,33-25(36)37-26(3,4)5)15-13-18(7-2)22-12-11-21(17-23(22)29)38-20-10-8-9-19(16-20)28(30,31)32/h8-12,16-18H,6-7,13-15H2,1-5H3,(H,33,36)(H,34,35)
InChIKeyDFPPFOCUHKIVBB-UHFFFAOYSA-N
XLogP8.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.11
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylheptanoic acid with MolForge

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Related Compounds

tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate
CID 68588132
tert-butyl N-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4,6-dihydroxyhexan-2-yl]carbamate
CID 67076983
(2S)-2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 68745941
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 91623690
tert-butyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885987
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 24903486
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 22309176
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 138972698
propyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-(trifluoromethyl)phenyl]hexanoate
CID 176654415
2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol;hydrochloride
CID 68588401
2-propyl-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 63541225
3-(3-chloro-4-pentan-3-ylphenyl)-2,2-dimethylpropanoic acid
CID 117454745

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylheptanoic acid?
The IUPAC name of 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylheptanoic acid (CID 68588142) is 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylheptanoic acid.
What is the SMILES notation for 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylheptanoic acid?
The canonical SMILES for 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylheptanoic acid is CCCC(CCC(CC)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylheptanoic acid?
The InChIKey is DFPPFOCUHKIVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClF3NO4S/c1-6-14-27(24(34)35,33-25(36)37-26(3,4)5)15-13-18(7-2)22-12-11-21(17-23(22)29)38-20-10-8-9-19(16-20)28(30,31)32/h8-12,16-18H,6-7,13-15H2,1-5H3,(H,33,36)(H,34,35).
What are the key properties of 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylheptanoic acid?
5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylheptanoic acid has a molecular weight of 574.11 g/mol, XLogP of 8.93, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylheptanoic acid is sourced from PubChem (CID 68588142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).