[3-(5-methoxy-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate

C21H16ClF3N2O3 — CID 59708543

IUPAC[3-(5-methoxy-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
SMILESCOc1cncc(-c2cccc(COC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C21H16ClF3N2O3/c1-29-17-8-15(10-26-11-17)14-4-2-3-13(7-14)12-30-20(28)27-16-5-6-19(22)18(9-16)21(23,24)25/h2-11H,12H2,1H3,(H,27,28)
InChIKeyQUJWRZBEDBDOPQ-UHFFFAOYSA-N
MW436.82 g/mol
LogP6.18
Rot. Bonds5

About [3-(5-methoxy-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate

[3-(5-methoxy-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate (PubChem CID 59708543) has the molecular formula C21H16ClF3N2O3 and a molecular weight of 436.82 g/mol. Its IUPAC name is [3-(5-methoxy-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[3-(5-methoxy-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
PubChem CID59708543
Molecular FormulaC21H16ClF3N2O3
Molecular Weight436.82 g/mol
Exact Mass436.08
IUPAC Name[3-(5-methoxy-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
SMILESCOc1cncc(-c2cccc(COC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C21H16ClF3N2O3/c1-29-17-8-15(10-26-11-17)14-4-2-3-13(7-14)12-30-20(28)27-16-5-6-19(22)18(9-16)21(23,24)25/h2-11H,12H2,1H3,(H,27,28)
InChIKeyQUJWRZBEDBDOPQ-UHFFFAOYSA-N
XLogP6.18
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.82
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(5-methoxy-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(2-amino-5-fluoro-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 59708640
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]urea
CID 59708703
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8794657
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]urea
CID 59708540
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5182093
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(2H-tetrazol-5-yl)phenoxy]acetamide
CID 67161060
1-N,3-N-bis[4-chloro-3-(trifluoromethyl)phenyl]-5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methoxy]benzene-1,3-dicarboxamide
CID 10191103
[3-(5-bromo-3-pyridinyl)phenyl]methyl N-tert-butylcarbamate
CID 174613945
(3-methoxyphenyl)methyl N-[4-(aminomethyl)phenyl]carbamate
CID 43309306
(3-methoxyphenyl)methyl N-(4-aminophenyl)carbamate
CID 43469136
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(furan-3-yl)phenoxy]acetamide
CID 11188643

Frequently Asked Questions

What is the IUPAC name of [3-(5-methoxy-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [3-(5-methoxy-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate (CID 59708543) is [3-(5-methoxy-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [3-(5-methoxy-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [3-(5-methoxy-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate is COc1cncc(-c2cccc(COC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)c1.
What is the InChIKey of [3-(5-methoxy-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is QUJWRZBEDBDOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O3/c1-29-17-8-15(10-26-11-17)14-4-2-3-13(7-14)12-30-20(28)27-16-5-6-19(22)18(9-16)21(23,24)25/h2-11H,12H2,1H3,(H,27,28).
What are the key properties of [3-(5-methoxy-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
[3-(5-methoxy-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 436.82 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-methoxy-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 59708543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).