(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(2H-tetrazol-5-ylmethyl)piperidine

C22H21F6N5O — CID 10576866

IUPAC(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(2H-tetrazol-5-ylmethyl)piperidine
SMILESFC(F)(F)c1cc(CO[C@H]2CCCN(Cc3nn[nH]n3)C2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F6N5O/c23-21(24,25)16-9-14(10-17(11-16)22(26,27)28)13-34-18-7-4-8-33(12-19-29-31-32-30-19)20(18)15-5-2-1-3-6-15/h1-3,5-6,9-11,18,20H,4,7-8,12-13H2,(H,29,30,31,32)/t18-,20?/m0/s1
InChIKeyLFFPDSZQTVWQEP-LROBGIAVSA-N
MW485.43 g/mol
LogP5.16
Rot. Bonds6

About (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(2H-tetrazol-5-ylmethyl)piperidine

(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(2H-tetrazol-5-ylmethyl)piperidine (PubChem CID 10576866) has the molecular formula C22H21F6N5O and a molecular weight of 485.43 g/mol. Its IUPAC name is (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(2H-tetrazol-5-ylmethyl)piperidine.

Molecular Properties

Compound Name(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(2H-tetrazol-5-ylmethyl)piperidine
PubChem CID10576866
Molecular FormulaC22H21F6N5O
Molecular Weight485.43 g/mol
Exact Mass485.17
IUPAC Name(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(2H-tetrazol-5-ylmethyl)piperidine
SMILESFC(F)(F)c1cc(CO[C@H]2CCCN(Cc3nn[nH]n3)C2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F6N5O/c23-21(24,25)16-9-14(10-17(11-16)22(26,27)28)13-34-18-7-4-8-33(12-19-29-31-32-30-19)20(18)15-5-2-1-3-6-15/h1-3,5-6,9-11,18,20H,4,7-8,12-13H2,(H,29,30,31,32)/t18-,20?/m0/s1
InChIKeyLFFPDSZQTVWQEP-LROBGIAVSA-N
XLogP5.16
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.43
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(2H-tetrazol-5-ylmethyl)piperidine?
The IUPAC name of (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(2H-tetrazol-5-ylmethyl)piperidine (CID 10576866) is (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(2H-tetrazol-5-ylmethyl)piperidine.
What is the SMILES notation for (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(2H-tetrazol-5-ylmethyl)piperidine?
The canonical SMILES for (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(2H-tetrazol-5-ylmethyl)piperidine is FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3nn[nH]n3)C2c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(2H-tetrazol-5-ylmethyl)piperidine?
The InChIKey is LFFPDSZQTVWQEP-LROBGIAVSA-N. The full InChI is InChI=1S/C22H21F6N5O/c23-21(24,25)16-9-14(10-17(11-16)22(26,27)28)13-34-18-7-4-8-33(12-19-29-31-32-30-19)20(18)15-5-2-1-3-6-15/h1-3,5-6,9-11,18,20H,4,7-8,12-13H2,(H,29,30,31,32)/t18-,20?/m0/s1.
What are the key properties of (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(2H-tetrazol-5-ylmethyl)piperidine?
(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(2H-tetrazol-5-ylmethyl)piperidine has a molecular weight of 485.43 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(2H-tetrazol-5-ylmethyl)piperidine is sourced from PubChem (CID 10576866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).