4-[(3S,6S)-3-acetyl-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one

C27H30F6N4O3 — CID 129015763

IUPAC4-[(3S,6S)-3-acetyl-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCC(=O)[C@]1(n2cn[nH]c2=O)CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C2(C)C=CC=CC2)NC1
InChIInChI=1S/C27H30F6N4O3/c1-17(19-11-20(26(28,29)30)13-21(12-19)27(31,32)33)40-15-25(23(3)7-5-4-6-8-23)10-9-24(14-34-25,18(2)38)37-16-35-36-22(37)39/h4-7,11-13,16-17,34H,8-10,14-15H2,1-3H3,(H,36,39)/t17-,23?,24+,25-/m1/s1
InChIKeyKIUZBCMMNRTAQD-UVVPUUQLSA-N
MW572.55 g/mol
LogP5.32
Rot. Bonds7

About 4-[(3S,6S)-3-acetyl-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one

4-[(3S,6S)-3-acetyl-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one (PubChem CID 129015763) has the molecular formula C27H30F6N4O3 and a molecular weight of 572.55 g/mol. Its IUPAC name is 4-[(3S,6S)-3-acetyl-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(3S,6S)-3-acetyl-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
PubChem CID129015763
Molecular FormulaC27H30F6N4O3
Molecular Weight572.55 g/mol
Exact Mass572.22
IUPAC Name4-[(3S,6S)-3-acetyl-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCC(=O)[C@]1(n2cn[nH]c2=O)CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C2(C)C=CC=CC2)NC1
InChIInChI=1S/C27H30F6N4O3/c1-17(19-11-20(26(28,29)30)13-21(12-19)27(31,32)33)40-15-25(23(3)7-5-4-6-8-23)10-9-24(14-34-25,18(2)38)37-16-35-36-22(37)39/h4-7,11-13,16-17,34H,8-10,14-15H2,1-3H3,(H,36,39)/t17-,23?,24+,25-/m1/s1
InChIKeyKIUZBCMMNRTAQD-UVVPUUQLSA-N
XLogP5.32
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.55
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,6S)-3-acetyl-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(3S,6S)-3-acetyl-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one (CID 129015763) is 4-[(3S,6S)-3-acetyl-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(3S,6S)-3-acetyl-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(3S,6S)-3-acetyl-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one is CC(=O)[C@]1(n2cn[nH]c2=O)CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C2(C)C=CC=CC2)NC1.
What is the InChIKey of 4-[(3S,6S)-3-acetyl-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is KIUZBCMMNRTAQD-UVVPUUQLSA-N. The full InChI is InChI=1S/C27H30F6N4O3/c1-17(19-11-20(26(28,29)30)13-21(12-19)27(31,32)33)40-15-25(23(3)7-5-4-6-8-23)10-9-24(14-34-25,18(2)38)37-16-35-36-22(37)39/h4-7,11-13,16-17,34H,8-10,14-15H2,1-3H3,(H,36,39)/t17-,23?,24+,25-/m1/s1.
What are the key properties of 4-[(3S,6S)-3-acetyl-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
4-[(3S,6S)-3-acetyl-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 572.55 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,6S)-3-acetyl-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 129015763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).