N-[(2-chloro-5-fluorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

C24H22ClF4N9O2 — CID 118640733

IUPACN-[(2-chloro-5-fluorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)ccn1)c1cn(CCCCn2cc(C(=O)NCc3cc(F)ccc3Cl)nn2)nn1
InChIInChI=1S/C24H22ClF4N9O2/c25-19-4-3-17(26)9-15(19)11-31-22(39)20-13-37(35-33-20)7-1-2-8-38-14-21(34-36-38)23(40)32-12-18-10-16(5-6-30-18)24(27,28)29/h3-6,9-10,13-14H,1-2,7-8,11-12H2,(H,31,39)(H,32,40)
InChIKeyQZUKMUWUHVNFNC-UHFFFAOYSA-N
MW579.95 g/mol
LogP3.42
Rot. Bonds11

About N-[(2-chloro-5-fluorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

N-[(2-chloro-5-fluorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118640733) has the molecular formula C24H22ClF4N9O2 and a molecular weight of 579.95 g/mol. Its IUPAC name is N-[(2-chloro-5-fluorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-5-fluorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
PubChem CID118640733
Molecular FormulaC24H22ClF4N9O2
Molecular Weight579.95 g/mol
Exact Mass579.15
IUPAC NameN-[(2-chloro-5-fluorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)ccn1)c1cn(CCCCn2cc(C(=O)NCc3cc(F)ccc3Cl)nn2)nn1
InChIInChI=1S/C24H22ClF4N9O2/c25-19-4-3-17(26)9-15(19)11-31-22(39)20-13-37(35-33-20)7-1-2-8-38-14-21(34-36-38)23(40)32-12-18-10-16(5-6-30-18)24(27,28)29/h3-6,9-10,13-14H,1-2,7-8,11-12H2,(H,31,39)(H,32,40)
InChIKeyQZUKMUWUHVNFNC-UHFFFAOYSA-N
XLogP3.42
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.95
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118640733) is N-[(2-chloro-5-fluorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(2-chloro-5-fluorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-[(2-chloro-5-fluorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is O=C(NCc1cc(C(F)(F)F)ccn1)c1cn(CCCCn2cc(C(=O)NCc3cc(F)ccc3Cl)nn2)nn1.
What is the InChIKey of N-[(2-chloro-5-fluorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The InChIKey is QZUKMUWUHVNFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF4N9O2/c25-19-4-3-17(26)9-15(19)11-31-22(39)20-13-37(35-33-20)7-1-2-8-38-14-21(34-36-38)23(40)32-12-18-10-16(5-6-30-18)24(27,28)29/h3-6,9-10,13-14H,1-2,7-8,11-12H2,(H,31,39)(H,32,40).
What are the key properties of N-[(2-chloro-5-fluorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
N-[(2-chloro-5-fluorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 579.95 g/mol, XLogP of 3.42, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-fluorophenyl)methyl]-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).