[4-(2-amino-3-pyridinyl)phenyl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylcarbamate

C20H15ClF3N3O2 — CID 140525941

IUPAC[4-(2-amino-3-pyridinyl)phenyl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(-c2cccnc2N)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H15ClF3N3O2/c1-27(13-6-9-17(21)16(11-13)20(22,23)24)19(28)29-14-7-4-12(5-8-14)15-3-2-10-26-18(15)25/h2-11H,1H3,(H2,25,26)
InChIKeyNTGJGLFXRVYYJU-UHFFFAOYSA-N
MW421.81 g/mol
LogP5.64
Rot. Bonds3

About [4-(2-amino-3-pyridinyl)phenyl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylcarbamate

[4-(2-amino-3-pyridinyl)phenyl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylcarbamate (PubChem CID 140525941) has the molecular formula C20H15ClF3N3O2 and a molecular weight of 421.81 g/mol. Its IUPAC name is [4-(2-amino-3-pyridinyl)phenyl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylcarbamate.

Molecular Properties

Compound Name[4-(2-amino-3-pyridinyl)phenyl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylcarbamate
PubChem CID140525941
Molecular FormulaC20H15ClF3N3O2
Molecular Weight421.81 g/mol
Exact Mass421.08
IUPAC Name[4-(2-amino-3-pyridinyl)phenyl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(-c2cccnc2N)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H15ClF3N3O2/c1-27(13-6-9-17(21)16(11-13)20(22,23)24)19(28)29-14-7-4-12(5-8-14)15-3-2-10-26-18(15)25/h2-11H,1H3,(H2,25,26)
InChIKeyNTGJGLFXRVYYJU-UHFFFAOYSA-N
XLogP5.64
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.81
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethoxy]-N-methylbenzamide
CID 162589205
4-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-methylphenoxy]-N,N-dimethylpyridine-2-carboxamide
CID 118919151
iodocopper;3-[4-[2-methyl-4-(trifluoromethyl)phenoxy]phenyl]pyridin-2-amine
CID 161188768
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-(2-methoxy-3-pyridinyl)phenyl]methyl]urea
CID 59708626
4-(2-amino-3-pyridinyl)benzamide
CID 121007996
5-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide
CID 69306671
1-[4-chloro-3-(trifluoromethyl)phenyl]-1-(N-methyl-3-pyrimidin-5-ylanilino)urea
CID 67162073
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(N-methylanilino)-4-phenylpyrrole-2,5-dione
CID 110560426
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2-phenylphenyl)acetamide
CID 126134173
3-(2-chloro-4,5-difluorophenyl)pyridin-2-amine
CID 107476818
[4-chloro-3-(trifluoromethyl)phenyl]-[[3-(2,6-dimethyl-3-pyridinyl)phenyl]methyl]carbamic acid
CID 67163453
4-[2-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]pyridine-2-carboxamide
CID 70978045

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3-pyridinyl)phenyl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylcarbamate?
The IUPAC name of [4-(2-amino-3-pyridinyl)phenyl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylcarbamate (CID 140525941) is [4-(2-amino-3-pyridinyl)phenyl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylcarbamate.
What is the SMILES notation for [4-(2-amino-3-pyridinyl)phenyl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylcarbamate?
The canonical SMILES for [4-(2-amino-3-pyridinyl)phenyl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylcarbamate is CN(C(=O)Oc1ccc(-c2cccnc2N)cc1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [4-(2-amino-3-pyridinyl)phenyl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylcarbamate?
The InChIKey is NTGJGLFXRVYYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O2/c1-27(13-6-9-17(21)16(11-13)20(22,23)24)19(28)29-14-7-4-12(5-8-14)15-3-2-10-26-18(15)25/h2-11H,1H3,(H2,25,26).
What are the key properties of [4-(2-amino-3-pyridinyl)phenyl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylcarbamate?
[4-(2-amino-3-pyridinyl)phenyl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylcarbamate has a molecular weight of 421.81 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-3-pyridinyl)phenyl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylcarbamate is sourced from PubChem (CID 140525941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).