N-butyl-N-(2-methoxyethyl)-13-[3-(trifluoromethyl)anilino]-3,4,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-5-carboxamide

C25H29F3N6O2 — CID 123887438

IUPACN-butyl-N-(2-methoxyethyl)-13-[3-(trifluoromethyl)anilino]-3,4,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-5-carboxamide
SMILESCCCCN(CCOC)C(=O)c1[nH]nc2c1CCCc1cnc(Nc3cccc(C(F)(F)F)c3)nc1-2
InChIInChI=1S/C25H29F3N6O2/c1-3-4-11-34(12-13-36-2)23(35)22-19-10-5-7-16-15-29-24(31-20(16)21(19)32-33-22)30-18-9-6-8-17(14-18)25(26,27)28/h6,8-9,14-15H,3-5,7,10-13H2,1-2H3,(H,32,33)(H,29,30,31)
InChIKeyHACJMTLSNOSAMB-UHFFFAOYSA-N
MW502.54 g/mol
LogP5.01
Rot. Bonds9

About N-butyl-N-(2-methoxyethyl)-13-[3-(trifluoromethyl)anilino]-3,4,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-5-carboxamide

N-butyl-N-(2-methoxyethyl)-13-[3-(trifluoromethyl)anilino]-3,4,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-5-carboxamide (PubChem CID 123887438) has the molecular formula C25H29F3N6O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is N-butyl-N-(2-methoxyethyl)-13-[3-(trifluoromethyl)anilino]-3,4,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-butyl-N-(2-methoxyethyl)-13-[3-(trifluoromethyl)anilino]-3,4,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-5-carboxamide
PubChem CID123887438
Molecular FormulaC25H29F3N6O2
Molecular Weight502.54 g/mol
Exact Mass502.23
IUPAC NameN-butyl-N-(2-methoxyethyl)-13-[3-(trifluoromethyl)anilino]-3,4,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-5-carboxamide
SMILESCCCCN(CCOC)C(=O)c1[nH]nc2c1CCCc1cnc(Nc3cccc(C(F)(F)F)c3)nc1-2
InChIInChI=1S/C25H29F3N6O2/c1-3-4-11-34(12-13-36-2)23(35)22-19-10-5-7-16-15-29-24(31-20(16)21(19)32-33-22)30-18-9-6-8-17(14-18)25(26,27)28/h6,8-9,14-15H,3-5,7,10-13H2,1-2H3,(H,32,33)(H,29,30,31)
InChIKeyHACJMTLSNOSAMB-UHFFFAOYSA-N
XLogP5.01
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-butyl-N-(2-methoxyethyl)-13-[3-(trifluoromethyl)anilino]-3,4,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-5-carboxamide with MolForge

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Related Compounds

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CID 44236354
Pyrazolo[4,3-h]quinazoline-3-carboxamide, 37
CID 44232939
1-Methyl-8-[2-(trifluoromethyl)anilino]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide
CID 46886877
8-{[2-(Acetylamino)phenyl]amino}-1-methyl-4,5-dihydro-1Hpyrazolo[4,3-h]quinazoline-3-carboxamide
CID 46887188
8-anilino-N-ethyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 145993615
8-(Phenylamino)-1-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
CID 46223562
8-(Phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
CID 46223564
1-Methyl-8-[3-(trifluoromethyl)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 46886878
1-Methyl-8-[4-(trifluoromethyl)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 46886956
[2-fluoro-3-(trifluoromethyl)phenyl]-[4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86281294
[2-methyl-3-(trifluoromethyl)phenyl]-[4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86281427

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-methoxyethyl)-13-[3-(trifluoromethyl)anilino]-3,4,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-5-carboxamide?
The IUPAC name of N-butyl-N-(2-methoxyethyl)-13-[3-(trifluoromethyl)anilino]-3,4,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-5-carboxamide (CID 123887438) is N-butyl-N-(2-methoxyethyl)-13-[3-(trifluoromethyl)anilino]-3,4,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-5-carboxamide.
What is the SMILES notation for N-butyl-N-(2-methoxyethyl)-13-[3-(trifluoromethyl)anilino]-3,4,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-5-carboxamide?
The canonical SMILES for N-butyl-N-(2-methoxyethyl)-13-[3-(trifluoromethyl)anilino]-3,4,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-5-carboxamide is CCCCN(CCOC)C(=O)c1[nH]nc2c1CCCc1cnc(Nc3cccc(C(F)(F)F)c3)nc1-2.
What is the InChIKey of N-butyl-N-(2-methoxyethyl)-13-[3-(trifluoromethyl)anilino]-3,4,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-5-carboxamide?
The InChIKey is HACJMTLSNOSAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O2/c1-3-4-11-34(12-13-36-2)23(35)22-19-10-5-7-16-15-29-24(31-20(16)21(19)32-33-22)30-18-9-6-8-17(14-18)25(26,27)28/h6,8-9,14-15H,3-5,7,10-13H2,1-2H3,(H,32,33)(H,29,30,31).
What are the key properties of N-butyl-N-(2-methoxyethyl)-13-[3-(trifluoromethyl)anilino]-3,4,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-5-carboxamide?
N-butyl-N-(2-methoxyethyl)-13-[3-(trifluoromethyl)anilino]-3,4,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-5-carboxamide has a molecular weight of 502.54 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-methoxyethyl)-13-[3-(trifluoromethyl)anilino]-3,4,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-5-carboxamide is sourced from PubChem (CID 123887438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).