[1-cyano-1-phenyl-1-[1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-methylcarbamate

C31H39F3N4O2 — CID 166724373

IUPAC[1-cyano-1-phenyl-1-[1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-methylcarbamate
SMILESCCCC(CC(C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(C(F)(F)F)cc3)C2)CC1)OC(=O)NC
InChIInChI=1S/C31H39F3N4O2/c1-3-7-28(40-29(39)36-2)18-30(22-35,24-8-5-4-6-9-24)25-14-16-37(17-15-25)19-23-20-38(21-23)27-12-10-26(11-13-27)31(32,33)34/h4-6,8-13,23,25,28H,3,7,14-21H2,1-2H3,(H,36,39)
InChIKeyGLNBTDUQHUKPSY-UHFFFAOYSA-N
MW556.67 g/mol
LogP6.23
Rot. Bonds10

About [1-cyano-1-phenyl-1-[1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-methylcarbamate

[1-cyano-1-phenyl-1-[1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-methylcarbamate (PubChem CID 166724373) has the molecular formula C31H39F3N4O2 and a molecular weight of 556.67 g/mol. Its IUPAC name is [1-cyano-1-phenyl-1-[1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-methylcarbamate.

Molecular Properties

Compound Name[1-cyano-1-phenyl-1-[1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-methylcarbamate
PubChem CID166724373
Molecular FormulaC31H39F3N4O2
Molecular Weight556.67 g/mol
Exact Mass556.30
IUPAC Name[1-cyano-1-phenyl-1-[1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-methylcarbamate
SMILESCCCC(CC(C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(C(F)(F)F)cc3)C2)CC1)OC(=O)NC
InChIInChI=1S/C31H39F3N4O2/c1-3-7-28(40-29(39)36-2)18-30(22-35,24-8-5-4-6-9-24)25-14-16-37(17-15-25)19-23-20-38(21-23)27-12-10-26(11-13-27)31(32,33)34/h4-6,8-13,23,25,28H,3,7,14-21H2,1-2H3,(H,36,39)
InChIKeyGLNBTDUQHUKPSY-UHFFFAOYSA-N
XLogP6.23
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-cyano-1-phenyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-ethylcarbamate
CID 145397311
[(3R)-1-cyano-1-phenyl-1-[1-[[1-(4-phenylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] carbamate
CID 166724012
[1-imidazol-1-yl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfanylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylheptan-4-yl] N-methylcarbamate
CID 166724058
[2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate
CID 138651974
[(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-(1,2,4-triazol-4-yl)ethyl]cyclopentyl] N-methylcarbamate
CID 138651470
[(1S,2R)-2-[1-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl] N-methylcarbamate
CID 166724101
cyclopropyl 4-[3-[[4-(cyano-cyclopentyl-phenylmethyl)piperidin-1-yl]methyl]azetidin-1-yl]benzoate
CID 166724502
[2-[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(2-ethylimidazol-1-yl)-2-phenylheptan-4-yl] formate
CID 166724132
methyl 2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentane-1-carboxylate
CID 138618576
[(1S,2R)-2-[(R)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] N-methylcarbamate
CID 153315464
N-[[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-cyano-phenylmethyl]cyclopentyl]methyl]propanamide
CID 166724129
4-[3-[[4-[(S)-cyano-[(2S)-2-methoxycyclopentyl]-phenylmethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
CID 145397349

Frequently Asked Questions

What is the IUPAC name of [1-cyano-1-phenyl-1-[1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-methylcarbamate?
The IUPAC name of [1-cyano-1-phenyl-1-[1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-methylcarbamate (CID 166724373) is [1-cyano-1-phenyl-1-[1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-methylcarbamate.
What is the SMILES notation for [1-cyano-1-phenyl-1-[1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-methylcarbamate?
The canonical SMILES for [1-cyano-1-phenyl-1-[1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-methylcarbamate is CCCC(CC(C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(C(F)(F)F)cc3)C2)CC1)OC(=O)NC.
What is the InChIKey of [1-cyano-1-phenyl-1-[1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-methylcarbamate?
The InChIKey is GLNBTDUQHUKPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N4O2/c1-3-7-28(40-29(39)36-2)18-30(22-35,24-8-5-4-6-9-24)25-14-16-37(17-15-25)19-23-20-38(21-23)27-12-10-26(11-13-27)31(32,33)34/h4-6,8-13,23,25,28H,3,7,14-21H2,1-2H3,(H,36,39).
What are the key properties of [1-cyano-1-phenyl-1-[1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-methylcarbamate?
[1-cyano-1-phenyl-1-[1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-methylcarbamate has a molecular weight of 556.67 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyano-1-phenyl-1-[1-[[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]hexan-3-yl] N-methylcarbamate is sourced from PubChem (CID 166724373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).