4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carboxylic acid;3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

C48H48F12N4O5 — CID 160957053

IUPAC4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carboxylic acid;3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESC[C@@H](OCC1(c2ccccc2)CCC(C(=O)O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CCC(c2n[nH]c(=O)[nH]2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H24F6N4O2.C24H24F6O3/c1-14(16-9-18(23(25,26)27)11-19(10-16)24(28,29)30)36-13-22(17-5-3-2-4-6-17)8-7-15(12-31-22)20-32-21(35)34-33-20;1-15(17-11-19(23(25,26)27)13-20(12-17)24(28,29)30)33-14-22(18-5-3-2-4-6-18)9-7-16(8-10-22)21(31)32/h2-6,9-11,14-15,31H,7-8,12-13H2,1H3,(H2,32,33,34,35);2-6,11-13,15-16H,7-10,14H2,1H3,(H,31,32)/t14-,15?,22-;15-,16?,22?/m11/s1
InChIKeySWNHWLLCDUMHLR-OTUSIROMSA-N
MW988.91 g/mol
LogP12.29
Rot. Bonds12

About 4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carboxylic acid;3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carboxylic acid;3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 160957053) has the molecular formula C48H48F12N4O5 and a molecular weight of 988.91 g/mol. Its IUPAC name is 4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carboxylic acid;3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carboxylic acid;3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID160957053
Molecular FormulaC48H48F12N4O5
Molecular Weight988.91 g/mol
Exact Mass988.34
IUPAC Name4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carboxylic acid;3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESC[C@@H](OCC1(c2ccccc2)CCC(C(=O)O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CCC(c2n[nH]c(=O)[nH]2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H24F6N4O2.C24H24F6O3/c1-14(16-9-18(23(25,26)27)11-19(10-16)24(28,29)30)36-13-22(17-5-3-2-4-6-17)8-7-15(12-31-22)20-32-21(35)34-33-20;1-15(17-11-19(23(25,26)27)13-20(12-17)24(28,29)30)33-14-22(18-5-3-2-4-6-18)9-7-16(8-10-22)21(31)32/h2-6,9-11,14-15,31H,7-8,12-13H2,1H3,(H2,32,33,34,35);2-6,11-13,15-16H,7-10,14H2,1H3,(H,31,32)/t14-,15?,22-;15-,16?,22?/m11/s1
InChIKeySWNHWLLCDUMHLR-OTUSIROMSA-N
XLogP12.29
TPSA129.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.91
LogP ≤ 512.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carboxylic acid;3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate
CID 58701910
2-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-methylacetamide
CID 58238928
3-amino-4-[(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;3-amino-4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 158681947
4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-tetrazol-5-one
CID 135446060
carbanide;ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate;molecular hydrogen;palladium
CID 161390868
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrrolidine-1-carboxamide
CID 58633736
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide
CID 58633888
N-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide
CID 23574943
4-[6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-nitro-1H-1,2,4-triazol-5-one
CID 91414502
4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-(methoxymethyl)-1H-1,2,4-triazol-5-one
CID 11526921
(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenylpiperidine
CID 59693676
3-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-1,1-dimethylurea
CID 88947957

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carboxylic acid;3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carboxylic acid;3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 160957053) is 4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carboxylic acid;3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carboxylic acid;3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carboxylic acid;3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is C[C@@H](OCC1(c2ccccc2)CCC(C(=O)O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CCC(c2n[nH]c(=O)[nH]2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carboxylic acid;3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is SWNHWLLCDUMHLR-OTUSIROMSA-N. The full InChI is InChI=1S/C24H24F6N4O2.C24H24F6O3/c1-14(16-9-18(23(25,26)27)11-19(10-16)24(28,29)30)36-13-22(17-5-3-2-4-6-17)8-7-15(12-31-22)20-32-21(35)34-33-20;1-15(17-11-19(23(25,26)27)13-20(12-17)24(28,29)30)33-14-22(18-5-3-2-4-6-18)9-7-16(8-10-22)21(31)32/h2-6,9-11,14-15,31H,7-8,12-13H2,1H3,(H2,32,33,34,35);2-6,11-13,15-16H,7-10,14H2,1H3,(H,31,32)/t14-,15?,22-;15-,16?,22?/m11/s1.
What are the key properties of 4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carboxylic acid;3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carboxylic acid;3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 988.91 g/mol, XLogP of 12.29, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carboxylic acid;3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 160957053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).