3-[[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C23H22F7N5O — CID 135890945

IUPAC3-[[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCCC(NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2c2ccc(F)cc2)[nH]1
InChIInChI=1S/C23H22F7N5O/c24-17-5-3-14(4-6-17)20-18(2-1-7-35(20)12-19-32-21(36)34-33-19)31-11-13-8-15(22(25,26)27)10-16(9-13)23(28,29)30/h3-6,8-10,18,20,31H,1-2,7,11-12H2,(H2,32,33,34,36)
InChIKeyLQHNWUDEXITLAX-UHFFFAOYSA-N
MW517.45 g/mol
LogP4.77
Rot. Bonds6

About 3-[[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135890945) has the molecular formula C23H22F7N5O and a molecular weight of 517.45 g/mol. Its IUPAC name is 3-[[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135890945
Molecular FormulaC23H22F7N5O
Molecular Weight517.45 g/mol
Exact Mass517.17
IUPAC Name3-[[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCCC(NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2c2ccc(F)cc2)[nH]1
InChIInChI=1S/C23H22F7N5O/c24-17-5-3-14(4-6-17)20-18(2-1-7-35(20)12-19-32-21(36)34-33-19)31-11-13-8-15(22(25,26)27)10-16(9-13)23(28,29)30/h3-6,8-10,18,20,31H,1-2,7,11-12H2,(H2,32,33,34,36)
InChIKeyLQHNWUDEXITLAX-UHFFFAOYSA-N
XLogP4.77
TPSA76.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.45
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-2-(3,4-difluorobenzyl)-5-(4-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one hydrochloride
CID 56864947
4-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-5-one
CID 50968589
4-benzyl-2-(2,3-difluorobenzyl)-5-(4-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one hydrochloride
CID 56861528
4-[(3-methylphenyl)methyl]-3-[(2S)-1-methylpiperidin-2-yl]-1H-1,2,4-triazol-5-one
CID 95225239
3-[(1S)-1-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 129561982
[5-(2,5-Difluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperazin-1-ylmethanone
CID 10287075
4-benzyl-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-one
CID 15295110
3-(3,5-Bis(trifluoromethyl)phenethyl)-4-benzyl-1-(3-aminopropyl)-5-oxo-1,2,4-triazole
CID 15295111
4-Benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-triazol-3-one
CID 15295124
4-Benzyl-5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-piperidin-1-ylpropyl)-1,2,4-triazol-3-one
CID 15295128
[5-(3,6-Difluorocyclohexa-2,4-dien-1-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperazin-1-ylmethanone
CID 70851445
(3S,6R)-6-[3-[3,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carbonitrile
CID 126480967

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 135890945) is 3-[[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CN2CCCC(NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2c2ccc(F)cc2)[nH]1.
What is the InChIKey of 3-[[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is LQHNWUDEXITLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F7N5O/c24-17-5-3-14(4-6-17)20-18(2-1-7-35(20)12-19-32-21(36)34-33-19)31-11-13-8-15(22(25,26)27)10-16(9-13)23(28,29)30/h3-6,8-10,18,20,31H,1-2,7,11-12H2,(H2,32,33,34,36).
What are the key properties of 3-[[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 517.45 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-fluorophenyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135890945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).