(3S)-3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]oxycarbonylphenyl]-3-cyclopropylpropanoic acid

C28H29F6NO4 — CID 155342222

IUPAC(3S)-3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]oxycarbonylphenyl]-3-cyclopropylpropanoic acid
SMILESCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCC(OC(=O)c2cccc([C@@H](CC(=O)O)C3CC3)c2)CC1
InChIInChI=1S/C28H29F6NO4/c1-16(22-14-20(27(29,30)31)7-8-24(22)28(32,33)34)35-11-9-21(10-12-35)39-26(38)19-4-2-3-18(13-19)23(15-25(36)37)17-5-6-17/h2-4,7-8,13-14,16-17,21,23H,5-6,9-12,15H2,1H3,(H,36,37)/t16?,23-/m0/s1
InChIKeyOLWLQUHIBUAKEW-KESSSICBSA-N
MW557.53 g/mol
LogP7.07
Rot. Bonds8

About (3S)-3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]oxycarbonylphenyl]-3-cyclopropylpropanoic acid

(3S)-3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]oxycarbonylphenyl]-3-cyclopropylpropanoic acid (PubChem CID 155342222) has the molecular formula C28H29F6NO4 and a molecular weight of 557.53 g/mol. Its IUPAC name is (3S)-3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]oxycarbonylphenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]oxycarbonylphenyl]-3-cyclopropylpropanoic acid
PubChem CID155342222
Molecular FormulaC28H29F6NO4
Molecular Weight557.53 g/mol
Exact Mass557.20
IUPAC Name(3S)-3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]oxycarbonylphenyl]-3-cyclopropylpropanoic acid
SMILESCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCC(OC(=O)c2cccc([C@@H](CC(=O)O)C3CC3)c2)CC1
InChIInChI=1S/C28H29F6NO4/c1-16(22-14-20(27(29,30)31)7-8-24(22)28(32,33)34)35-11-9-21(10-12-35)39-26(38)19-4-2-3-18(13-19)23(15-25(36)37)17-5-6-17/h2-4,7-8,13-14,16-17,21,23H,5-6,9-12,15H2,1H3,(H,36,37)/t16?,23-/m0/s1
InChIKeyOLWLQUHIBUAKEW-KESSSICBSA-N
XLogP7.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.53
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]oxycarbonylphenyl]-3-cyclopropylpropanoic acid with MolForge

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Related Compounds

3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]-3-cyclopropylpropanoic acid
CID 123285637
3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-4,4-dimethylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 123549691
3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118296128
3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carbonyl]oxyphenyl]propanoic acid
CID 155730994
3-cyclopropyl-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117437908
3-cyclopropyl-3-[3-(2,2-difluoropropyl)phenyl]propanoic acid
CID 117424402
2-[(2S,4R)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 87447335
tris((2S,3R)-3-[2-[[1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid);methyl thiohypofluorite
CID 158255335
3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117440490
2-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 82085380
(3S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenoxy]carbonylphenyl]propanoic acid
CID 164822877
piperidin-4-yl 3-(trifluoromethyl)benzoate
CID 162771690

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]oxycarbonylphenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of (3S)-3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]oxycarbonylphenyl]-3-cyclopropylpropanoic acid (CID 155342222) is (3S)-3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]oxycarbonylphenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (3S)-3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]oxycarbonylphenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for (3S)-3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]oxycarbonylphenyl]-3-cyclopropylpropanoic acid is CC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCC(OC(=O)c2cccc([C@@H](CC(=O)O)C3CC3)c2)CC1.
What is the InChIKey of (3S)-3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]oxycarbonylphenyl]-3-cyclopropylpropanoic acid?
The InChIKey is OLWLQUHIBUAKEW-KESSSICBSA-N. The full InChI is InChI=1S/C28H29F6NO4/c1-16(22-14-20(27(29,30)31)7-8-24(22)28(32,33)34)35-11-9-21(10-12-35)39-26(38)19-4-2-3-18(13-19)23(15-25(36)37)17-5-6-17/h2-4,7-8,13-14,16-17,21,23H,5-6,9-12,15H2,1H3,(H,36,37)/t16?,23-/m0/s1.
What are the key properties of (3S)-3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]oxycarbonylphenyl]-3-cyclopropylpropanoic acid?
(3S)-3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]oxycarbonylphenyl]-3-cyclopropylpropanoic acid has a molecular weight of 557.53 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]oxycarbonylphenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 155342222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).