2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butanoic acid

C30H34F9NO2 — CID 87679123

IUPAC2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butanoic acid
SMILESCCC(C(=O)O)[C@@H]1CCN(C(CCC(C)C)c2cc(C(F)(F)F)ccc2C(F)(F)F)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C30H34F9NO2/c1-4-22(27(41)42)19-13-14-40(26(15-19)18-6-8-20(9-7-18)28(31,32)33)25(12-5-17(2)3)23-16-21(29(34,35)36)10-11-24(23)30(37,38)39/h6-11,16-17,19,22,25-26H,4-5,12-15H2,1-3H3,(H,41,42)/t19-,22?,25?,26+/m1/s1
InChIKeyYHXLFAMYCNEOGB-QIUMMVGYSA-N
MW611.59 g/mol
LogP9.78
Rot. Bonds9

About 2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butanoic acid

2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butanoic acid (PubChem CID 87679123) has the molecular formula C30H34F9NO2 and a molecular weight of 611.59 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butanoic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butanoic acid
PubChem CID87679123
Molecular FormulaC30H34F9NO2
Molecular Weight611.59 g/mol
Exact Mass611.24
IUPAC Name2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butanoic acid
SMILESCCC(C(=O)O)[C@@H]1CCN(C(CCC(C)C)c2cc(C(F)(F)F)ccc2C(F)(F)F)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C30H34F9NO2/c1-4-22(27(41)42)19-13-14-40(26(15-19)18-6-8-20(9-7-18)28(31,32)33)25(12-5-17(2)3)23-16-21(29(34,35)36)10-11-24(23)30(37,38)39/h6-11,16-17,19,22,25-26H,4-5,12-15H2,1-3H3,(H,41,42)/t19-,22?,25?,26+/m1/s1
InChIKeyYHXLFAMYCNEOGB-QIUMMVGYSA-N
XLogP9.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.59
LogP ≤ 59.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butanoic acid?
The IUPAC name of 2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butanoic acid (CID 87679123) is 2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butanoic acid.
What is the SMILES notation for 2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butanoic acid?
The canonical SMILES for 2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butanoic acid is CCC(C(=O)O)[C@@H]1CCN(C(CCC(C)C)c2cc(C(F)(F)F)ccc2C(F)(F)F)[C@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butanoic acid?
The InChIKey is YHXLFAMYCNEOGB-QIUMMVGYSA-N. The full InChI is InChI=1S/C30H34F9NO2/c1-4-22(27(41)42)19-13-14-40(26(15-19)18-6-8-20(9-7-18)28(31,32)33)25(12-5-17(2)3)23-16-21(29(34,35)36)10-11-24(23)30(37,38)39/h6-11,16-17,19,22,25-26H,4-5,12-15H2,1-3H3,(H,41,42)/t19-,22?,25?,26+/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butanoic acid?
2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butanoic acid has a molecular weight of 611.59 g/mol, XLogP of 9.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butanoic acid is sourced from PubChem (CID 87679123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).