1-[[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]methyl]pyridin-2-one

C33H34F9N7O — CID 87849904

IUPAC1-[[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]methyl]pyridin-2-one
SMILESCCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCC(Cn2ccccc2=O)CC1
InChIInChI=1S/C33H34F9N7O/c1-3-28(47-12-9-21(10-13-47)18-48-11-5-4-6-29(48)50)27-8-7-24(31(34,35)36)16-23(27)20-49(30-43-45-46(2)44-30)19-22-14-25(32(37,38)39)17-26(15-22)33(40,41)42/h4-8,11,14-17,21,28H,3,9-10,12-13,18-20H2,1-2H3
InChIKeyXTMNWALWGCMMNS-UHFFFAOYSA-N
MW715.67 g/mol
LogP7.50
Rot. Bonds10

About 1-[[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]methyl]pyridin-2-one

1-[[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]methyl]pyridin-2-one (PubChem CID 87849904) has the molecular formula C33H34F9N7O and a molecular weight of 715.67 g/mol. Its IUPAC name is 1-[[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]methyl]pyridin-2-one.

Molecular Properties

Compound Name1-[[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]methyl]pyridin-2-one
PubChem CID87849904
Molecular FormulaC33H34F9N7O
Molecular Weight715.67 g/mol
Exact Mass715.27
IUPAC Name1-[[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]methyl]pyridin-2-one
SMILESCCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCC(Cn2ccccc2=O)CC1
InChIInChI=1S/C33H34F9N7O/c1-3-28(47-12-9-21(10-13-47)18-48-11-5-4-6-29(48)50)27-8-7-24(31(34,35)36)16-23(27)20-49(30-43-45-46(2)44-30)19-22-14-25(32(37,38)39)17-26(15-22)33(40,41)42/h4-8,11,14-17,21,28H,3,9-10,12-13,18-20H2,1-2H3
InChIKeyXTMNWALWGCMMNS-UHFFFAOYSA-N
XLogP7.50
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.67
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]methyl]pyridin-2-one with MolForge

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 24756549
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1R)-1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 24756626
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1S)-1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 24756627
1-[1-[2-[[[3,5-Bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carboxamide
CID 24757050
(R)-1-{1-[2-({[3,5-bis(trifluoromethyl)benzyl](2-methyl-2H-tetrazol-5-yl)amino}methyl)-4-(trifluoromethyl)phenyl]-2-methylpropyl}piperidine-4-carboxamide
CID 24757051
1-[(1S)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carboxamide
CID 24757052
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 24757053
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1R)-1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 24757138
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1S)-1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 24757139
N-[3,5-Bis(trifluoromethyl)benzyl]-2-methyl-N-[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)benzyl]-2H-tetrazol-5-amine
CID 24757851
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[(1S)-1-piperidin-1-ylpropyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
CID 24757852
2-[1-[1-[2-[[[3,5-Bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]-2-(dimethylamino)acetamide
CID 58966396

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]methyl]pyridin-2-one?
The IUPAC name of 1-[[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]methyl]pyridin-2-one (CID 87849904) is 1-[[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]methyl]pyridin-2-one.
What is the SMILES notation for 1-[[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]methyl]pyridin-2-one?
The canonical SMILES for 1-[[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]methyl]pyridin-2-one is CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCC(Cn2ccccc2=O)CC1.
What is the InChIKey of 1-[[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]methyl]pyridin-2-one?
The InChIKey is XTMNWALWGCMMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F9N7O/c1-3-28(47-12-9-21(10-13-47)18-48-11-5-4-6-29(48)50)27-8-7-24(31(34,35)36)16-23(27)20-49(30-43-45-46(2)44-30)19-22-14-25(32(37,38)39)17-26(15-22)33(40,41)42/h4-8,11,14-17,21,28H,3,9-10,12-13,18-20H2,1-2H3.
What are the key properties of 1-[[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]methyl]pyridin-2-one?
1-[[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]methyl]pyridin-2-one has a molecular weight of 715.67 g/mol, XLogP of 7.50, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]methyl]pyridin-2-one is sourced from PubChem (CID 87849904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).