[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] N-methyl-N-phenylcarbamate

C21H16ClF3N2O2 — CID 10237989

IUPAC[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] N-methyl-N-phenylcarbamate
SMILESCN(C(=O)Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccccc1
InChIInChI=1S/C21H16ClF3N2O2/c1-27(16-5-3-2-4-6-16)20(28)29-17-9-7-14(8-10-17)11-19-18(22)12-15(13-26-19)21(23,24)25/h2-10,12-13H,11H2,1H3
InChIKeySUKOMVWAFMMBPI-UHFFFAOYSA-N
MW420.82 g/mol
LogP5.98
Rot. Bonds4

About [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] N-methyl-N-phenylcarbamate

[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] N-methyl-N-phenylcarbamate (PubChem CID 10237989) has the molecular formula C21H16ClF3N2O2 and a molecular weight of 420.82 g/mol. Its IUPAC name is [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] N-methyl-N-phenylcarbamate.

Molecular Properties

Compound Name[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] N-methyl-N-phenylcarbamate
PubChem CID10237989
Molecular FormulaC21H16ClF3N2O2
Molecular Weight420.82 g/mol
Exact Mass420.09
IUPAC Name[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] N-methyl-N-phenylcarbamate
SMILESCN(C(=O)Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccccc1
InChIInChI=1S/C21H16ClF3N2O2/c1-27(16-5-3-2-4-6-16)20(28)29-17-9-7-14(8-10-17)11-19-18(22)12-15(13-26-19)21(23,24)25/h2-10,12-13H,11H2,1H3
InChIKeySUKOMVWAFMMBPI-UHFFFAOYSA-N
XLogP5.98
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.82
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl-phenyl-carbamic acid 4-(5-trifluoromethylpyridin-2-yloxy)-phenyl ester
CID 10150601
Phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
CID 10598920
Phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate
CID 10670356
Methyl-phenyl-carbamic acid 4-(5-chloropyridin-2-yloxy)-phenyl ester
CID 23635399
Methyl-o-tolyl-carbamic acid 4-(trifluoromethylpyridin-2-yloxy)-phenyl ester
CID 23635515
Methyl-p-tolyl-carbamic acid 4-(5-trifluoromethyl-pyridin-2-yloxy)-phenyl ester
CID 23635516
(2-Chloro-phenyl)-methyl-carbamic acid 4-(5-trifluoromethylpyridin-2-yloxy)-phenyl ester
CID 23635632
Methyl-m-tolyl-carbamic acid 4-(5-trifluoromethylpyridin-2-yloxy)-phenyl ester
CID 23636019
(3-Chloro-phenyl)-methyl-carbamic acid 4-(5-trifluoromethylpyridin-2-yloxy)-phenyl ester
CID 23636020
1-Azepanecarboxylic acid (7-chloro-4-quinolinyl) ester
CID 2928644
2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazino]-1-ethanone
CID 3302334
Methyl-phenyl-carbamic acid 4-(3-chloro-5-trifluoromethylpyridin-2-yloxy)-phenyl
CID 10287897

Frequently Asked Questions

What is the IUPAC name of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] N-methyl-N-phenylcarbamate?
The IUPAC name of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] N-methyl-N-phenylcarbamate (CID 10237989) is [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] N-methyl-N-phenylcarbamate.
What is the SMILES notation for [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] N-methyl-N-phenylcarbamate?
The canonical SMILES for [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] N-methyl-N-phenylcarbamate is CN(C(=O)Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccccc1.
What is the InChIKey of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] N-methyl-N-phenylcarbamate?
The InChIKey is SUKOMVWAFMMBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O2/c1-27(16-5-3-2-4-6-16)20(28)29-17-9-7-14(8-10-17)11-19-18(22)12-15(13-26-19)21(23,24)25/h2-10,12-13H,11H2,1H3.
What are the key properties of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] N-methyl-N-phenylcarbamate?
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] N-methyl-N-phenylcarbamate has a molecular weight of 420.82 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] N-methyl-N-phenylcarbamate is sourced from PubChem (CID 10237989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).