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

C26H21FN4O2S — CID 70973557

IUPACN-[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
SMILESCc1ccc(N(C)C(=O)c2cccc(CF)c2)cc1NC(=O)c1cc2cnc3[nH]ccc3c2s1
InChIInChI=1S/C26H21FN4O2S/c1-15-6-7-19(31(2)26(33)17-5-3-4-16(10-17)13-27)12-21(15)30-25(32)22-11-18-14-29-24-20(8-9-28-24)23(18)34-22/h3-12,14H,13H2,1-2H3,(H,28,29)(H,30,32)
InChIKeyPQCFAJACDVCORA-UHFFFAOYSA-N
MW472.55 g/mol
LogP6.08
Rot. Bonds5

About 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

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 (PubChem CID 70973557) has the molecular formula C26H21FN4O2S and a molecular weight of 472.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID70973557
Molecular FormulaC26H21FN4O2S
Molecular Weight472.55 g/mol
Exact Mass472.14
IUPAC NameN-[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
SMILESCc1ccc(N(C)C(=O)c2cccc(CF)c2)cc1NC(=O)c1cc2cnc3[nH]ccc3c2s1
InChIInChI=1S/C26H21FN4O2S/c1-15-6-7-19(31(2)26(33)17-5-3-4-16(10-17)13-27)12-21(15)30-25(32)22-11-18-14-29-24-20(8-9-28-24)23(18)34-22/h3-12,14H,13H2,1-2H3,(H,28,29)(H,30,32)
InChIKeyPQCFAJACDVCORA-UHFFFAOYSA-N
XLogP6.08
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

2-[[4-[(dimethylamino)methyl]-2-pyridinyl]amino]-N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-1,3-thiazole-5-carboxamide
CID 89195348
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
N-[5-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25121560
4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-naphthalen-2-ylbenzamide
CID 58826538
N-[5-(3-bromoanilino)-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 69191331
4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155137949
N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 15952005
N-[5-(ethylcarbamoyl)-2-methylphenyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 55782825
4-(butylamino)-N-[2-methyl-5-[3-(trifluoromethyl)anilino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 69190773
N-(5-fluoro-2-methylphenyl)-1H-indole-4-carboxamide
CID 43582640
1-benzyl-3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 112826450
N-[5-[[4-(aminomethyl)phenyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide
CID 23794603

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N(C)C(=O)c2cccc(CF)c2)cc1NC(=O)c1cc2cnc3[nH]ccc3c2s1.
What is the InChIKey of 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?
The InChIKey is PQCFAJACDVCORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2S/c1-15-6-7-19(31(2)26(33)17-5-3-4-16(10-17)13-27)12-21(15)30-25(32)22-11-18-14-29-24-20(8-9-28-24)23(18)34-22/h3-12,14H,13H2,1-2H3,(H,28,29)(H,30,32).
What are the key properties of 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?
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 has a molecular weight of 472.55 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70973557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).