N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide

C20H21ClFN5O — CID 166179759

IUPACN-[4-chloro-3-[(dimethylamino)methyl]phenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Cl)c(CN(C)C)c2)nnn1Cc1ccc(F)cc1
InChIInChI=1S/C20H21ClFN5O/c1-13-19(24-25-27(13)11-14-4-6-16(22)7-5-14)20(28)23-17-8-9-18(21)15(10-17)12-26(2)3/h4-10H,11-12H2,1-3H3,(H,23,28)
InChIKeyKQQQAZQXKQKUCE-UHFFFAOYSA-N
MW401.87 g/mol
LogP3.74
Rot. Bonds6

About N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide

N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide (PubChem CID 166179759) has the molecular formula C20H21ClFN5O and a molecular weight of 401.87 g/mol. Its IUPAC name is N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(dimethylamino)methyl]phenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
PubChem CID166179759
Molecular FormulaC20H21ClFN5O
Molecular Weight401.87 g/mol
Exact Mass401.14
IUPAC NameN-[4-chloro-3-[(dimethylamino)methyl]phenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Cl)c(CN(C)C)c2)nnn1Cc1ccc(F)cc1
InChIInChI=1S/C20H21ClFN5O/c1-13-19(24-25-27(13)11-14-4-6-16(22)7-5-14)20(28)23-17-8-9-18(21)15(10-17)12-26(2)3/h4-10H,11-12H2,1-3H3,(H,23,28)
InChIKeyKQQQAZQXKQKUCE-UHFFFAOYSA-N
XLogP3.74
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide (CID 166179759) is N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(Cl)c(CN(C)C)c2)nnn1Cc1ccc(F)cc1.
What is the InChIKey of N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
The InChIKey is KQQQAZQXKQKUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O/c1-13-19(24-25-27(13)11-14-4-6-16(22)7-5-14)20(28)23-17-8-9-18(21)15(10-17)12-26(2)3/h4-10H,11-12H2,1-3H3,(H,23,28).
What are the key properties of N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide has a molecular weight of 401.87 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 166179759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).