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

C24H24F6N4O — CID 10458573

IUPAC(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine
SMILESC[C@@H](O[C@H]1CCCN(Cc2ncn[nH]2)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H24F6N4O/c1-15(17-10-18(23(25,26)27)12-19(11-17)24(28,29)30)35-20-8-5-9-34(13-21-31-14-32-33-21)22(20)16-6-3-2-4-7-16/h2-4,6-7,10-12,14-15,20,22H,5,8-9,13H2,1H3,(H,31,32,33)/t15-,20+,22?/m1/s1
InChIKeyUVXYGQKELRXDBW-FCOREWAKSA-N
MW498.47 g/mol
LogP6.33
Rot. Bonds6

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

(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine (PubChem CID 10458573) has the molecular formula C24H24F6N4O and a molecular weight of 498.47 g/mol. Its IUPAC name is (2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine.

Molecular Properties

Compound Name(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine
PubChem CID10458573
Molecular FormulaC24H24F6N4O
Molecular Weight498.47 g/mol
Exact Mass498.19
IUPAC Name(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine
SMILESC[C@@H](O[C@H]1CCCN(Cc2ncn[nH]2)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H24F6N4O/c1-15(17-10-18(23(25,26)27)12-19(11-17)24(28,29)30)35-20-8-5-9-34(13-21-31-14-32-33-21)22(20)16-6-3-2-4-7-16/h2-4,6-7,10-12,14-15,20,22H,5,8-9,13H2,1H3,(H,31,32,33)/t15-,20+,22?/m1/s1
InChIKeyUVXYGQKELRXDBW-FCOREWAKSA-N
XLogP6.33
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.47
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine?
The IUPAC name of (2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine (CID 10458573) is (2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine.
What is the SMILES notation for (2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine?
The canonical SMILES for (2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine is C[C@@H](O[C@H]1CCCN(Cc2ncn[nH]2)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine?
The InChIKey is UVXYGQKELRXDBW-FCOREWAKSA-N. The full InChI is InChI=1S/C24H24F6N4O/c1-15(17-10-18(23(25,26)27)12-19(11-17)24(28,29)30)35-20-8-5-9-34(13-21-31-14-32-33-21)22(20)16-6-3-2-4-7-16/h2-4,6-7,10-12,14-15,20,22H,5,8-9,13H2,1H3,(H,31,32,33)/t15-,20+,22?/m1/s1.
What are the key properties of (2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine?
(2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine has a molecular weight of 498.47 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine is sourced from PubChem (CID 10458573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).