(1-butyltetrazol-5-yl)methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

C19H19F3N6O2 — CID 18283606

IUPAC(1-butyltetrazol-5-yl)methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESCCCCn1nnnc1COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N6O2/c1-2-3-10-28-16(25-26-27-28)12-30-18(29)15-8-5-9-23-17(15)24-14-7-4-6-13(11-14)19(20,21)22/h4-9,11H,2-3,10,12H2,1H3,(H,23,24)
InChIKeyIJYDBGSDDUXFQT-UHFFFAOYSA-N
MW420.40 g/mol
LogP3.99
Rot. Bonds8

About (1-butyltetrazol-5-yl)methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

(1-butyltetrazol-5-yl)methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (PubChem CID 18283606) has the molecular formula C19H19F3N6O2 and a molecular weight of 420.40 g/mol. Its IUPAC name is (1-butyltetrazol-5-yl)methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Name(1-butyltetrazol-5-yl)methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
PubChem CID18283606
Molecular FormulaC19H19F3N6O2
Molecular Weight420.40 g/mol
Exact Mass420.15
IUPAC Name(1-butyltetrazol-5-yl)methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESCCCCn1nnnc1COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N6O2/c1-2-3-10-28-16(25-26-27-28)12-30-18(29)15-8-5-9-23-17(15)24-14-7-4-6-13(11-14)19(20,21)22/h4-9,11H,2-3,10,12H2,1H3,(H,23,24)
InChIKeyIJYDBGSDDUXFQT-UHFFFAOYSA-N
XLogP3.99
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(ethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2365493
(1-propyltetrazol-5-yl)methyl 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 27027535
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2373172
2,2-dimethylpropanoyloxymethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 12673423
3-dimethylphosphorylpropyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 12669147
[2-(tert-butylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2363934
(1-propyltetrazol-5-yl)methyl 2-(2-methoxyanilino)pyridine-3-carboxylate
CID 27027534
[2-(4-acetylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2373171
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2342660
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2342491
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2342628
2-dimethoxyphosphoryl-1-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]ethanone
CID 89290625

Frequently Asked Questions

What is the IUPAC name of (1-butyltetrazol-5-yl)methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The IUPAC name of (1-butyltetrazol-5-yl)methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (CID 18283606) is (1-butyltetrazol-5-yl)methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.
What is the SMILES notation for (1-butyltetrazol-5-yl)methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The canonical SMILES for (1-butyltetrazol-5-yl)methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is CCCCn1nnnc1COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (1-butyltetrazol-5-yl)methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The InChIKey is IJYDBGSDDUXFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O2/c1-2-3-10-28-16(25-26-27-28)12-30-18(29)15-8-5-9-23-17(15)24-14-7-4-6-13(11-14)19(20,21)22/h4-9,11H,2-3,10,12H2,1H3,(H,23,24).
What are the key properties of (1-butyltetrazol-5-yl)methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
(1-butyltetrazol-5-yl)methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate has a molecular weight of 420.40 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyltetrazol-5-yl)methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is sourced from PubChem (CID 18283606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).