1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chlorophenyl)methyl]-N-methyl-5-morpholin-4-yltriazole-4-carboxamide

C24H22ClF6N5O2 — CID 58673168

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chlorophenyl)methyl]-N-methyl-5-morpholin-4-yltriazole-4-carboxamide
SMILESCN(Cc1ccccc1Cl)C(=O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1N1CCOCC1
InChIInChI=1S/C24H22ClF6N5O2/c1-34(14-16-4-2-3-5-19(16)25)22(37)20-21(35-6-8-38-9-7-35)36(33-32-20)13-15-10-17(23(26,27)28)12-18(11-15)24(29,30)31/h2-5,10-12H,6-9,13-14H2,1H3
InChIKeyFLTJXEPNKQUEQF-UHFFFAOYSA-N
MW561.91 g/mol
LogP5.13
Rot. Bonds6

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chlorophenyl)methyl]-N-methyl-5-morpholin-4-yltriazole-4-carboxamide

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chlorophenyl)methyl]-N-methyl-5-morpholin-4-yltriazole-4-carboxamide (PubChem CID 58673168) has the molecular formula C24H22ClF6N5O2 and a molecular weight of 561.91 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chlorophenyl)methyl]-N-methyl-5-morpholin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chlorophenyl)methyl]-N-methyl-5-morpholin-4-yltriazole-4-carboxamide
PubChem CID58673168
Molecular FormulaC24H22ClF6N5O2
Molecular Weight561.91 g/mol
Exact Mass561.14
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chlorophenyl)methyl]-N-methyl-5-morpholin-4-yltriazole-4-carboxamide
SMILESCN(Cc1ccccc1Cl)C(=O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1N1CCOCC1
InChIInChI=1S/C24H22ClF6N5O2/c1-34(14-16-4-2-3-5-19(16)25)22(37)20-21(35-6-8-38-9-7-35)36(33-32-20)13-15-10-17(23(26,27)28)12-18(11-15)24(29,30)31/h2-5,10-12H,6-9,13-14H2,1H3
InChIKeyFLTJXEPNKQUEQF-UHFFFAOYSA-N
XLogP5.13
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.91
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Asn06917370
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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chlorophenyl)methyl]-N-methyl-5-morpholin-4-yltriazole-4-carboxamide?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chlorophenyl)methyl]-N-methyl-5-morpholin-4-yltriazole-4-carboxamide (CID 58673168) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chlorophenyl)methyl]-N-methyl-5-morpholin-4-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chlorophenyl)methyl]-N-methyl-5-morpholin-4-yltriazole-4-carboxamide?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chlorophenyl)methyl]-N-methyl-5-morpholin-4-yltriazole-4-carboxamide is CN(Cc1ccccc1Cl)C(=O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1N1CCOCC1.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chlorophenyl)methyl]-N-methyl-5-morpholin-4-yltriazole-4-carboxamide?
The InChIKey is FLTJXEPNKQUEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF6N5O2/c1-34(14-16-4-2-3-5-19(16)25)22(37)20-21(35-6-8-38-9-7-35)36(33-32-20)13-15-10-17(23(26,27)28)12-18(11-15)24(29,30)31/h2-5,10-12H,6-9,13-14H2,1H3.
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chlorophenyl)methyl]-N-methyl-5-morpholin-4-yltriazole-4-carboxamide?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chlorophenyl)methyl]-N-methyl-5-morpholin-4-yltriazole-4-carboxamide has a molecular weight of 561.91 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chlorophenyl)methyl]-N-methyl-5-morpholin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 58673168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).