[3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid

C15H13F4N3O3 — CID 141320643

IUPAC[3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid
SMILESCOc1ccc(Nc2cnc(CNC(=O)O)c(F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C15H13F4N3O3/c1-25-9-2-3-12(10(5-9)15(17,18)19)22-8-4-11(16)13(20-6-8)7-21-14(23)24/h2-6,21-22H,7H2,1H3,(H,23,24)
InChIKeyIOGPATAAMCBKGQ-UHFFFAOYSA-N
MW359.28 g/mol
LogP3.76
Rot. Bonds5

About [3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid

[3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid (PubChem CID 141320643) has the molecular formula C15H13F4N3O3 and a molecular weight of 359.28 g/mol. Its IUPAC name is [3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid
PubChem CID141320643
Molecular FormulaC15H13F4N3O3
Molecular Weight359.28 g/mol
Exact Mass359.09
IUPAC Name[3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid
SMILESCOc1ccc(Nc2cnc(CNC(=O)O)c(F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C15H13F4N3O3/c1-25-9-2-3-12(10(5-9)15(17,18)19)22-8-4-11(16)13(20-6-8)7-21-14(23)24/h2-6,21-22H,7H2,1H3,(H,23,24)
InChIKeyIOGPATAAMCBKGQ-UHFFFAOYSA-N
XLogP3.76
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropane;[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid
CID 66616946
(3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-3-carboxamide
CID 159688566
1-amino-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 67542008
(3S)-N-[[3-fluoro-5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-(2-methoxypyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide
CID 159871556
(3S)-N-[[3-fluoro-5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]oxolane-3-carboxamide
CID 146946621
2-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]acetamide
CID 43697093
3-N-[[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]oxolane-2,3-dicarboxamide;dihydrochloride
CID 87438814
[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamic acid
CID 66789606
N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-6-methylpyridine-3-carboxamide
CID 59496509
(E)-4-[4-methoxy-2-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 60940535
[1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamic acid
CID 67542597
1-amino-N-[[3-chloro-5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 59496500

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid?
The IUPAC name of [3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid (CID 141320643) is [3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid.
What is the SMILES notation for [3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid?
The canonical SMILES for [3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid is COc1ccc(Nc2cnc(CNC(=O)O)c(F)c2)c(C(F)(F)F)c1.
What is the InChIKey of [3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid?
The InChIKey is IOGPATAAMCBKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4N3O3/c1-25-9-2-3-12(10(5-9)15(17,18)19)22-8-4-11(16)13(20-6-8)7-21-14(23)24/h2-6,21-22H,7H2,1H3,(H,23,24).
What are the key properties of [3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid?
[3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid has a molecular weight of 359.28 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[4-methoxy-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid is sourced from PubChem (CID 141320643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).