2-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide;(3-fluoro-4-methylphenyl)methanamine;2-fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid;methane

C32H32F10N4O3 — CID 160508365

IUPAC2-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide;(3-fluoro-4-methylphenyl)methanamine;2-fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid;methane
SMILESC.C.Cc1ccc(CN)cc1F.Cc1ccc(CNC(=O)c2c(C(F)(F)F)ccnc2F)cc1F.O=C(O)c1c(C(F)(F)F)ccnc1F
InChIInChI=1S/C15H11F5N2O.C8H10FN.C7H3F4NO2.2CH4/c1-8-2-3-9(6-11(8)16)7-22-14(23)12-10(15(18,19)20)4-5-21-13(12)17;1-6-2-3-7(5-10)4-8(6)9;8-5-4(6(13)14)3(1-2-12-5)7(9,10)11;;/h2-6H,7H2,1H3,(H,22,23);2-4H,5,10H2,1H3;1-2H,(H,13,14);2*1H4
InChIKeyQSSHFQZHOXKKCY-UHFFFAOYSA-N
MW710.61 g/mol
LogP8.42
Rot. Bonds5

About 2-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide;(3-fluoro-4-methylphenyl)methanamine;2-fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid;methane

2-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide;(3-fluoro-4-methylphenyl)methanamine;2-fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid;methane (PubChem CID 160508365) has the molecular formula C32H32F10N4O3 and a molecular weight of 710.61 g/mol. Its IUPAC name is 2-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide;(3-fluoro-4-methylphenyl)methanamine;2-fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid;methane.

Molecular Properties

Compound Name2-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide;(3-fluoro-4-methylphenyl)methanamine;2-fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid;methane
PubChem CID160508365
Molecular FormulaC32H32F10N4O3
Molecular Weight710.61 g/mol
Exact Mass710.23
IUPAC Name2-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide;(3-fluoro-4-methylphenyl)methanamine;2-fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid;methane
SMILESC.C.Cc1ccc(CN)cc1F.Cc1ccc(CNC(=O)c2c(C(F)(F)F)ccnc2F)cc1F.O=C(O)c1c(C(F)(F)F)ccnc1F
InChIInChI=1S/C15H11F5N2O.C8H10FN.C7H3F4NO2.2CH4/c1-8-2-3-9(6-11(8)16)7-22-14(23)12-10(15(18,19)20)4-5-21-13(12)17;1-6-2-3-7(5-10)4-8(6)9;8-5-4(6(13)14)3(1-2-12-5)7(9,10)11;;/h2-6H,7H2,1H3,(H,22,23);2-4H,5,10H2,1H3;1-2H,(H,13,14);2*1H4
InChIKeyQSSHFQZHOXKKCY-UHFFFAOYSA-N
XLogP8.42
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.61
LogP ≤ 58.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(Aminomethyl)phenyl]-4-hydroxypiperidin-1-yl]-[5-(2-phenylethyl)pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 10282968
N-[3,3-bis(4-fluorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide
CID 58769016
2-[4-[[4-[[(2-Fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid
CID 67322505
5-(3,3-Diphenylpropylcarbamoyl)-2-fluoropyridine-4-carboxylic acid
CID 69116851
(S)-6-(((3-Fluoropyridin-2-yl)(4-(trifluoromethyl)phenyl)-methyl)carbamoyl)nicotinic Acid
CID 71144036
6-[[(3-Fluoropyridin-2-yl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid
CID 71144037
5-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)pyridin-2-yl]methyl]carbamoyl]pyridine-3-carboxylic acid
CID 89310749
5-[[[4-(Trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]pyridine-3-carboxylic acid
CID 89310751
6-[[(R)-(3-fluoropyridin-2-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid
CID 89642084
7-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid
CID 89791358
5-[[2,5-difluoro-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylic acid
CID 118213214
6-[[[4-Methyl-3-(trifluoromethyl)-2-pyridinyl]-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]pyridine-3-carboxylic acid
CID 123726720

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide;(3-fluoro-4-methylphenyl)methanamine;2-fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid;methane?
The IUPAC name of 2-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide;(3-fluoro-4-methylphenyl)methanamine;2-fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid;methane (CID 160508365) is 2-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide;(3-fluoro-4-methylphenyl)methanamine;2-fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid;methane.
What is the SMILES notation for 2-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide;(3-fluoro-4-methylphenyl)methanamine;2-fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid;methane?
The canonical SMILES for 2-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide;(3-fluoro-4-methylphenyl)methanamine;2-fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid;methane is C.C.Cc1ccc(CN)cc1F.Cc1ccc(CNC(=O)c2c(C(F)(F)F)ccnc2F)cc1F.O=C(O)c1c(C(F)(F)F)ccnc1F.
What is the InChIKey of 2-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide;(3-fluoro-4-methylphenyl)methanamine;2-fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid;methane?
The InChIKey is QSSHFQZHOXKKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F5N2O.C8H10FN.C7H3F4NO2.2CH4/c1-8-2-3-9(6-11(8)16)7-22-14(23)12-10(15(18,19)20)4-5-21-13(12)17;1-6-2-3-7(5-10)4-8(6)9;8-5-4(6(13)14)3(1-2-12-5)7(9,10)11;;/h2-6H,7H2,1H3,(H,22,23);2-4H,5,10H2,1H3;1-2H,(H,13,14);2*1H4.
What are the key properties of 2-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide;(3-fluoro-4-methylphenyl)methanamine;2-fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid;methane?
2-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide;(3-fluoro-4-methylphenyl)methanamine;2-fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid;methane has a molecular weight of 710.61 g/mol, XLogP of 8.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide;(3-fluoro-4-methylphenyl)methanamine;2-fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid;methane is sourced from PubChem (CID 160508365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).