N-[3-[[3-(fluoromethyl)phenyl]carbamoyl]phenyl]-3-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide

C25H20FN5O2 — CID 70973563

IUPACN-[3-[[3-(fluoromethyl)phenyl]carbamoyl]phenyl]-3-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide
SMILESCn1c(C(=O)Nc2cccc(C(=O)Nc3cccc(CF)c3)c2)cc2cnc3[nH]ccc3c21
InChIInChI=1S/C25H20FN5O2/c1-31-21(12-17-14-28-23-20(22(17)31)8-9-27-23)25(33)30-19-7-3-5-16(11-19)24(32)29-18-6-2-4-15(10-18)13-26/h2-12,14H,13H2,1H3,(H,27,28)(H,29,32)(H,30,33)
InChIKeyRUDBMHPVYINYSH-UHFFFAOYSA-N
MW441.47 g/mol
LogP5.03
Rot. Bonds5

About N-[3-[[3-(fluoromethyl)phenyl]carbamoyl]phenyl]-3-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide

N-[3-[[3-(fluoromethyl)phenyl]carbamoyl]phenyl]-3-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide (PubChem CID 70973563) has the molecular formula C25H20FN5O2 and a molecular weight of 441.47 g/mol. Its IUPAC name is N-[3-[[3-(fluoromethyl)phenyl]carbamoyl]phenyl]-3-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[3-(fluoromethyl)phenyl]carbamoyl]phenyl]-3-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide
PubChem CID70973563
Molecular FormulaC25H20FN5O2
Molecular Weight441.47 g/mol
Exact Mass441.16
IUPAC NameN-[3-[[3-(fluoromethyl)phenyl]carbamoyl]phenyl]-3-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide
SMILESCn1c(C(=O)Nc2cccc(C(=O)Nc3cccc(CF)c3)c2)cc2cnc3[nH]ccc3c21
InChIInChI=1S/C25H20FN5O2/c1-31-21(12-17-14-28-23-20(22(17)31)8-9-27-23)25(33)30-19-7-3-5-16(11-19)24(32)29-18-6-2-4-15(10-18)13-26/h2-12,14H,13H2,1H3,(H,27,28)(H,29,32)(H,30,33)
InChIKeyRUDBMHPVYINYSH-UHFFFAOYSA-N
XLogP5.03
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.47
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[3-[[3-(fluoromethyl)phenyl]carbamoyl]phenyl]-3-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide with MolForge

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Related Compounds

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CID 90655293
N-[5-[[3-(fluoromethyl)benzoyl]-methylamino]-2-methylphenyl]-3-thia-8,10-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide
CID 70973557
N-(3-ethylphenyl)-1H-indole-5-carboxamide
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CID 124941107
N-(3-ethylphenyl)-1H-pyrazole-4-carboxamide
CID 43532955
3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid
CID 103510399
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide
CID 177372784
1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide
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N-(3-ethylphenyl)-2-methoxypyrimidine-5-carboxamide
CID 139482087
3-fluoro-N-(1-methylindazol-6-yl)benzamide
CID 110462740
N-(3-ethylphenyl)-1H-indazole-6-carboxamide
CID 60715268
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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(fluoromethyl)phenyl]carbamoyl]phenyl]-3-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide?
The IUPAC name of N-[3-[[3-(fluoromethyl)phenyl]carbamoyl]phenyl]-3-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide (CID 70973563) is N-[3-[[3-(fluoromethyl)phenyl]carbamoyl]phenyl]-3-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide.
What is the SMILES notation for N-[3-[[3-(fluoromethyl)phenyl]carbamoyl]phenyl]-3-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide?
The canonical SMILES for N-[3-[[3-(fluoromethyl)phenyl]carbamoyl]phenyl]-3-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide is Cn1c(C(=O)Nc2cccc(C(=O)Nc3cccc(CF)c3)c2)cc2cnc3[nH]ccc3c21.
What is the InChIKey of N-[3-[[3-(fluoromethyl)phenyl]carbamoyl]phenyl]-3-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide?
The InChIKey is RUDBMHPVYINYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O2/c1-31-21(12-17-14-28-23-20(22(17)31)8-9-27-23)25(33)30-19-7-3-5-16(11-19)24(32)29-18-6-2-4-15(10-18)13-26/h2-12,14H,13H2,1H3,(H,27,28)(H,29,32)(H,30,33).
What are the key properties of N-[3-[[3-(fluoromethyl)phenyl]carbamoyl]phenyl]-3-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide?
N-[3-[[3-(fluoromethyl)phenyl]carbamoyl]phenyl]-3-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide has a molecular weight of 441.47 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(fluoromethyl)phenyl]carbamoyl]phenyl]-3-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide is sourced from PubChem (CID 70973563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).