(2R,3R)-2-[(S)-ethoxy-[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine

C22H25F3N6O — CID 67633502

IUPAC(2R,3R)-2-[(S)-ethoxy-[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCCO[C@@H](c1cccc(-n2nnnc2C(F)(F)F)c1)[C@]1(c2ccccc2)NCCC[C@H]1N
InChIInChI=1S/C22H25F3N6O/c1-2-32-19(21(16-9-4-3-5-10-16)18(26)12-7-13-27-21)15-8-6-11-17(14-15)31-20(22(23,24)25)28-29-30-31/h3-6,8-11,14,18-19,27H,2,7,12-13,26H2,1H3/t18-,19+,21-/m1/s1
InChIKeyBFVXYIYMMLYDNM-SVFBPWRDSA-N
MW446.48 g/mol
LogP3.36
Rot. Bonds6

About (2R,3R)-2-[(S)-ethoxy-[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine

(2R,3R)-2-[(S)-ethoxy-[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 67633502) has the molecular formula C22H25F3N6O and a molecular weight of 446.48 g/mol. Its IUPAC name is (2R,3R)-2-[(S)-ethoxy-[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2R,3R)-2-[(S)-ethoxy-[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine
PubChem CID67633502
Molecular FormulaC22H25F3N6O
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name(2R,3R)-2-[(S)-ethoxy-[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCCO[C@@H](c1cccc(-n2nnnc2C(F)(F)F)c1)[C@]1(c2ccccc2)NCCC[C@H]1N
InChIInChI=1S/C22H25F3N6O/c1-2-32-19(21(16-9-4-3-5-10-16)18(26)12-7-13-27-21)15-8-6-11-17(14-15)31-20(22(23,24)25)28-29-30-31/h3-6,8-11,14,18-19,27H,2,7,12-13,26H2,1H3/t18-,19+,21-/m1/s1
InChIKeyBFVXYIYMMLYDNM-SVFBPWRDSA-N
XLogP3.36
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(S)-ethoxy-[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2R,3R)-2-[(S)-ethoxy-[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine (CID 67633502) is (2R,3R)-2-[(S)-ethoxy-[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2R,3R)-2-[(S)-ethoxy-[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2R,3R)-2-[(S)-ethoxy-[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine is CCO[C@@H](c1cccc(-n2nnnc2C(F)(F)F)c1)[C@]1(c2ccccc2)NCCC[C@H]1N.
What is the InChIKey of (2R,3R)-2-[(S)-ethoxy-[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is BFVXYIYMMLYDNM-SVFBPWRDSA-N. The full InChI is InChI=1S/C22H25F3N6O/c1-2-32-19(21(16-9-4-3-5-10-16)18(26)12-7-13-27-21)15-8-6-11-17(14-15)31-20(22(23,24)25)28-29-30-31/h3-6,8-11,14,18-19,27H,2,7,12-13,26H2,1H3/t18-,19+,21-/m1/s1.
What are the key properties of (2R,3R)-2-[(S)-ethoxy-[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine?
(2R,3R)-2-[(S)-ethoxy-[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 446.48 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(S)-ethoxy-[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 67633502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).