1-[2-methyl-3-[(2,4,6-trifluoro-3,5-dimethylbenzoyl)amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide

C33H43F3N8O3 — CID 169052175

IUPAC1-[2-methyl-3-[(2,4,6-trifluoro-3,5-dimethylbenzoyl)amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
SMILESCc1c(F)c(C)c(F)c(C(=O)Nc2c(N3C[C@@H](C)N(C)[C@@H](C)C3)ccc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)c2C)c1F
InChIInChI=1S/C33H43F3N8O3/c1-19-16-43(17-20(2)41(19)6)26-9-8-25(21(3)31(26)38-33(46)27-29(35)22(4)28(34)23(5)30(27)36)44-18-24(39-40-44)32(45)37-10-7-11-42-12-14-47-15-13-42/h8-9,18-20H,7,10-17H2,1-6H3,(H,37,45)(H,38,46)/t19-,20+
InChIKeyLBCMWLTZVJZOJW-BGYRXZFFSA-N
MW656.75 g/mol
LogP3.84
Rot. Bonds9

About 1-[2-methyl-3-[(2,4,6-trifluoro-3,5-dimethylbenzoyl)amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide

1-[2-methyl-3-[(2,4,6-trifluoro-3,5-dimethylbenzoyl)amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide (PubChem CID 169052175) has the molecular formula C33H43F3N8O3 and a molecular weight of 656.75 g/mol. Its IUPAC name is 1-[2-methyl-3-[(2,4,6-trifluoro-3,5-dimethylbenzoyl)amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-methyl-3-[(2,4,6-trifluoro-3,5-dimethylbenzoyl)amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
PubChem CID169052175
Molecular FormulaC33H43F3N8O3
Molecular Weight656.75 g/mol
Exact Mass656.34
IUPAC Name1-[2-methyl-3-[(2,4,6-trifluoro-3,5-dimethylbenzoyl)amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
SMILESCc1c(F)c(C)c(F)c(C(=O)Nc2c(N3C[C@@H](C)N(C)[C@@H](C)C3)ccc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)c2C)c1F
InChIInChI=1S/C33H43F3N8O3/c1-19-16-43(17-20(2)41(19)6)26-9-8-25(21(3)31(26)38-33(46)27-29(35)22(4)28(34)23(5)30(27)36)44-18-24(39-40-44)32(45)37-10-7-11-42-12-14-47-15-13-42/h8-9,18-20H,7,10-17H2,1-6H3,(H,37,45)(H,38,46)/t19-,20+
InChIKeyLBCMWLTZVJZOJW-BGYRXZFFSA-N
XLogP3.84
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.75
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
CID 169052208
1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
CID 169052062
1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(3,4-dimethylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
CID 169052086
N-(3-morpholin-4-ylpropyl)-1-phenyltriazole-4-carboxamide
CID 46407515
3-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-5-methyl-1,2,4-triazine-6-carboxamide
CID 169052531
6-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 168679407
5-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methyl-2-(trifluoromethyl)pyridine-3-carboxamide
CID 169052495
2-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 169052432
6-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 169052386
N-[2-(3-amino-4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide
CID 169188957
N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
CID 168679405
4-chloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfonylpyridazine-3-carboxamide
CID 169052378

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3-[(2,4,6-trifluoro-3,5-dimethylbenzoyl)amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide?
The IUPAC name of 1-[2-methyl-3-[(2,4,6-trifluoro-3,5-dimethylbenzoyl)amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide (CID 169052175) is 1-[2-methyl-3-[(2,4,6-trifluoro-3,5-dimethylbenzoyl)amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[2-methyl-3-[(2,4,6-trifluoro-3,5-dimethylbenzoyl)amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide?
The canonical SMILES for 1-[2-methyl-3-[(2,4,6-trifluoro-3,5-dimethylbenzoyl)amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide is Cc1c(F)c(C)c(F)c(C(=O)Nc2c(N3C[C@@H](C)N(C)[C@@H](C)C3)ccc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)c2C)c1F.
What is the InChIKey of 1-[2-methyl-3-[(2,4,6-trifluoro-3,5-dimethylbenzoyl)amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide?
The InChIKey is LBCMWLTZVJZOJW-BGYRXZFFSA-N. The full InChI is InChI=1S/C33H43F3N8O3/c1-19-16-43(17-20(2)41(19)6)26-9-8-25(21(3)31(26)38-33(46)27-29(35)22(4)28(34)23(5)30(27)36)44-18-24(39-40-44)32(45)37-10-7-11-42-12-14-47-15-13-42/h8-9,18-20H,7,10-17H2,1-6H3,(H,37,45)(H,38,46)/t19-,20+.
What are the key properties of 1-[2-methyl-3-[(2,4,6-trifluoro-3,5-dimethylbenzoyl)amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide?
1-[2-methyl-3-[(2,4,6-trifluoro-3,5-dimethylbenzoyl)amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide has a molecular weight of 656.75 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3-[(2,4,6-trifluoro-3,5-dimethylbenzoyl)amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 169052175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).