(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxamide

C25H28F3N5O2 — CID 58723334

IUPAC(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxamide
SMILESCc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@@](C(N)=O)(n3cnnc3)CN2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H28F3N5O2/c1-17-10-19(12-21(11-17)25(26,27)28)18(2)35-14-23(20-6-4-3-5-7-20)8-9-24(13-30-23,22(29)34)33-15-31-32-16-33/h3-7,10-12,15-16,18,30H,8-9,13-14H2,1-2H3,(H2,29,34)/t18-,23-,24-/m1/s1
InChIKeyGPPMFWWDBQFZKJ-DQMJNTIXSA-N
MW487.53 g/mol
LogP3.84
Rot. Bonds7

About (3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxamide

(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxamide (PubChem CID 58723334) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is (3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxamide
PubChem CID58723334
Molecular FormulaC25H28F3N5O2
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC Name(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxamide
SMILESCc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@@](C(N)=O)(n3cnnc3)CN2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H28F3N5O2/c1-17-10-19(12-21(11-17)25(26,27)28)18(2)35-14-23(20-6-4-3-5-7-20)8-9-24(13-30-23,22(29)34)33-15-31-32-16-33/h3-7,10-12,15-16,18,30H,8-9,13-14H2,1-2H3,(H2,29,34)/t18-,23-,24-/m1/s1
InChIKeyGPPMFWWDBQFZKJ-DQMJNTIXSA-N
XLogP3.84
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxamide?
The IUPAC name of (3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxamide (CID 58723334) is (3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxamide?
The canonical SMILES for (3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxamide is Cc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@@](C(N)=O)(n3cnnc3)CN2)cc(C(F)(F)F)c1.
What is the InChIKey of (3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxamide?
The InChIKey is GPPMFWWDBQFZKJ-DQMJNTIXSA-N. The full InChI is InChI=1S/C25H28F3N5O2/c1-17-10-19(12-21(11-17)25(26,27)28)18(2)35-14-23(20-6-4-3-5-7-20)8-9-24(13-30-23,22(29)34)33-15-31-32-16-33/h3-7,10-12,15-16,18,30H,8-9,13-14H2,1-2H3,(H2,29,34)/t18-,23-,24-/m1/s1.
What are the key properties of (3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxamide?
(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxamide has a molecular weight of 487.53 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 58723334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).