(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine

C23H22F6N4O — CID 10480465

IUPAC(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine
SMILESFC(F)(F)c1cc(CO[C@H]2CCCN(Cc3ncn[nH]3)C2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22F6N4O/c24-22(25,26)17-9-15(10-18(11-17)23(27,28)29)13-34-19-7-4-8-33(12-20-30-14-31-32-20)21(19)16-5-2-1-3-6-16/h1-3,5-6,9-11,14,19,21H,4,7-8,12-13H2,(H,30,31,32)/t19-,21?/m0/s1
InChIKeyHHYXMPLEGVKQIW-ZQRQZVKFSA-N
MW484.44 g/mol
LogP5.76
Rot. Bonds6

About (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine

(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine (PubChem CID 10480465) has the molecular formula C23H22F6N4O and a molecular weight of 484.44 g/mol. Its IUPAC name is (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine.

Molecular Properties

Compound Name(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine
PubChem CID10480465
Molecular FormulaC23H22F6N4O
Molecular Weight484.44 g/mol
Exact Mass484.17
IUPAC Name(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine
SMILESFC(F)(F)c1cc(CO[C@H]2CCCN(Cc3ncn[nH]3)C2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22F6N4O/c24-22(25,26)17-9-15(10-18(11-17)23(27,28)29)13-34-19-7-4-8-33(12-20-30-14-31-32-20)21(19)16-5-2-1-3-6-16/h1-3,5-6,9-11,14,19,21H,4,7-8,12-13H2,(H,30,31,32)/t19-,21?/m0/s1
InChIKeyHHYXMPLEGVKQIW-ZQRQZVKFSA-N
XLogP5.76
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.44
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(1H-1,2,4-triazol-5-ylmethyl)piperidine?
The IUPAC name of (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine (CID 10480465) is (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine.
What is the SMILES notation for (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine?
The canonical SMILES for (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine is FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3ncn[nH]3)C2c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine?
The InChIKey is HHYXMPLEGVKQIW-ZQRQZVKFSA-N. The full InChI is InChI=1S/C23H22F6N4O/c24-22(25,26)17-9-15(10-18(11-17)23(27,28)29)13-34-19-7-4-8-33(12-20-30-14-31-32-20)21(19)16-5-2-1-3-6-16/h1-3,5-6,9-11,14,19,21H,4,7-8,12-13H2,(H,30,31,32)/t19-,21?/m0/s1.
What are the key properties of (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine?
(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine has a molecular weight of 484.44 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine is sourced from PubChem (CID 10480465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).