(4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-oxopiperidin-1-ium-1-carboxylate

C22H18F7NO4 — CID 87651757

IUPAC(4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-oxopiperidin-1-ium-1-carboxylate
SMILESC[C@@H](O[C@H]1CC[N+](C(=O)[O-])(c2ccc(F)cc2)C(=O)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H18F7NO4/c1-12(13-8-14(21(24,25)26)10-15(9-13)22(27,28)29)34-18-6-7-30(20(32)33,19(31)11-18)17-4-2-16(23)3-5-17/h2-5,8-10,12,18H,6-7,11H2,1H3/t12-,18+,30?/m1/s1
InChIKeyVPVNJQVWJKCVRO-JJWXWLETSA-N
MW493.38 g/mol
LogP4.98
Rot. Bonds4

About (4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-oxopiperidin-1-ium-1-carboxylate

(4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-oxopiperidin-1-ium-1-carboxylate (PubChem CID 87651757) has the molecular formula C22H18F7NO4 and a molecular weight of 493.38 g/mol. Its IUPAC name is (4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-oxopiperidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-oxopiperidin-1-ium-1-carboxylate
PubChem CID87651757
Molecular FormulaC22H18F7NO4
Molecular Weight493.38 g/mol
Exact Mass493.11
IUPAC Name(4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-oxopiperidin-1-ium-1-carboxylate
SMILESC[C@@H](O[C@H]1CC[N+](C(=O)[O-])(c2ccc(F)cc2)C(=O)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H18F7NO4/c1-12(13-8-14(21(24,25)26)10-15(9-13)22(27,28)29)34-18-6-7-30(20(32)33,19(31)11-18)17-4-2-16(23)3-5-17/h2-5,8-10,12,18H,6-7,11H2,1H3/t12-,18+,30?/m1/s1
InChIKeyVPVNJQVWJKCVRO-JJWXWLETSA-N
XLogP4.98
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.38
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-oxopiperidin-1-ium-1-carboxylate?
The IUPAC name of (4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-oxopiperidin-1-ium-1-carboxylate (CID 87651757) is (4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-oxopiperidin-1-ium-1-carboxylate.
What is the SMILES notation for (4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-oxopiperidin-1-ium-1-carboxylate?
The canonical SMILES for (4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-oxopiperidin-1-ium-1-carboxylate is C[C@@H](O[C@H]1CC[N+](C(=O)[O-])(c2ccc(F)cc2)C(=O)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-oxopiperidin-1-ium-1-carboxylate?
The InChIKey is VPVNJQVWJKCVRO-JJWXWLETSA-N. The full InChI is InChI=1S/C22H18F7NO4/c1-12(13-8-14(21(24,25)26)10-15(9-13)22(27,28)29)34-18-6-7-30(20(32)33,19(31)11-18)17-4-2-16(23)3-5-17/h2-5,8-10,12,18H,6-7,11H2,1H3/t12-,18+,30?/m1/s1.
What are the key properties of (4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-oxopiperidin-1-ium-1-carboxylate?
(4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-oxopiperidin-1-ium-1-carboxylate has a molecular weight of 493.38 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-oxopiperidin-1-ium-1-carboxylate is sourced from PubChem (CID 87651757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).