(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid

C22H20F7NO3 — CID 87650383

IUPAC(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESC[C@@H](O[C@H]1CCN(C(=O)O)CC1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F7NO3/c1-12(14-8-15(21(24,25)26)10-16(9-14)22(27,28)29)33-19-6-7-30(20(31)32)11-18(19)13-2-4-17(23)5-3-13/h2-5,8-10,12,18-19H,6-7,11H2,1H3,(H,31,32)/t12-,18?,19+/m1/s1
InChIKeyCXVWXUGEMYUXHD-KZVXBFFYSA-N
MW479.39 g/mol
LogP6.48
Rot. Bonds4

About (3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid

(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid (PubChem CID 87650383) has the molecular formula C22H20F7NO3 and a molecular weight of 479.39 g/mol. Its IUPAC name is (3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
PubChem CID87650383
Molecular FormulaC22H20F7NO3
Molecular Weight479.39 g/mol
Exact Mass479.13
IUPAC Name(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESC[C@@H](O[C@H]1CCN(C(=O)O)CC1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F7NO3/c1-12(14-8-15(21(24,25)26)10-16(9-14)22(27,28)29)33-19-6-7-30(20(31)32)11-18(19)13-2-4-17(23)5-3-13/h2-5,8-10,12,18-19H,6-7,11H2,1H3,(H,31,32)/t12-,18?,19+/m1/s1
InChIKeyCXVWXUGEMYUXHD-KZVXBFFYSA-N
XLogP6.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.39
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid (CID 87650383) is (3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid is C[C@@H](O[C@H]1CCN(C(=O)O)CC1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is CXVWXUGEMYUXHD-KZVXBFFYSA-N. The full InChI is InChI=1S/C22H20F7NO3/c1-12(14-8-15(21(24,25)26)10-16(9-14)22(27,28)29)33-19-6-7-30(20(31)32)11-18(19)13-2-4-17(23)5-3-13/h2-5,8-10,12,18-19H,6-7,11H2,1H3,(H,31,32)/t12-,18?,19+/m1/s1.
What are the key properties of (3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 479.39 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87650383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).