[3-(2-amino-5-fluoro-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate

C20H14ClF4N3O2 — CID 59708640

IUPAC[3-(2-amino-5-fluoro-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
SMILESNc1ncc(F)cc1-c1cccc(COC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C20H14ClF4N3O2/c21-17-5-4-14(8-16(17)20(23,24)25)28-19(29)30-10-11-2-1-3-12(6-11)15-7-13(22)9-27-18(15)26/h1-9H,10H2,(H2,26,27)(H,28,29)
InChIKeyZAUQQWDLDMPYHG-UHFFFAOYSA-N
MW439.80 g/mol
LogP5.89
Rot. Bonds4

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

[3-(2-amino-5-fluoro-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate (PubChem CID 59708640) has the molecular formula C20H14ClF4N3O2 and a molecular weight of 439.80 g/mol. Its IUPAC name is [3-(2-amino-5-fluoro-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[3-(2-amino-5-fluoro-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
PubChem CID59708640
Molecular FormulaC20H14ClF4N3O2
Molecular Weight439.80 g/mol
Exact Mass439.07
IUPAC Name[3-(2-amino-5-fluoro-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
SMILESNc1ncc(F)cc1-c1cccc(COC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C20H14ClF4N3O2/c21-17-5-4-14(8-16(17)20(23,24)25)28-19(29)30-10-11-2-1-3-12(6-11)15-7-13(22)9-27-18(15)26/h1-9H,10H2,(H2,26,27)(H,28,29)
InChIKeyZAUQQWDLDMPYHG-UHFFFAOYSA-N
XLogP5.89
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.80
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(5-methoxy-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 59708543
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]urea
CID 59708703
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
1-[3-[2-(4-aminopyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 71610747
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]urea
CID 59708540
1-[3-[(2-amino-5-pyridin-3-yl-3-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 139489278
pyridin-3-ylmethyl N-(3-fluorophenyl)carbamate
CID 4524913
2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluorobenzamide
CID 110452028
3-[3-[(2-amino-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 58674525
propan-2-yl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 51062424
2-(3-amino-1,2,4-triazol-1-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 61016205
4-(3-chloro-2-pyridinyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 11407730

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-5-fluoro-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [3-(2-amino-5-fluoro-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate (CID 59708640) is [3-(2-amino-5-fluoro-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [3-(2-amino-5-fluoro-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [3-(2-amino-5-fluoro-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate is Nc1ncc(F)cc1-c1cccc(COC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of [3-(2-amino-5-fluoro-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is ZAUQQWDLDMPYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF4N3O2/c21-17-5-4-14(8-16(17)20(23,24)25)28-19(29)30-10-11-2-1-3-12(6-11)15-7-13(22)9-27-18(15)26/h1-9H,10H2,(H2,26,27)(H,28,29).
What are the key properties of [3-(2-amino-5-fluoro-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
[3-(2-amino-5-fluoro-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 439.80 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-5-fluoro-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 59708640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).