3-N-[3-chloro-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

C23H26ClF3N6O2 — CID 90391569

IUPAC3-N-[3-chloro-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCOCCN1CCC(Oc2ccc(-c3c(Cl)cc(Nc4n[nH]c(N)n4)cc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H26ClF3N6O2/c1-34-11-10-33-8-6-17(7-9-33)35-16-4-2-14(3-5-16)20-18(23(25,26)27)12-15(13-19(20)24)29-22-30-21(28)31-32-22/h2-5,12-13,17H,6-11H2,1H3,(H4,28,29,30,31,32)
InChIKeyBXOZUUHXBDNPES-UHFFFAOYSA-N
MW510.95 g/mol
LogP4.96
Rot. Bonds8

About 3-N-[3-chloro-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[3-chloro-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 90391569) has the molecular formula C23H26ClF3N6O2 and a molecular weight of 510.95 g/mol. Its IUPAC name is 3-N-[3-chloro-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-chloro-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID90391569
Molecular FormulaC23H26ClF3N6O2
Molecular Weight510.95 g/mol
Exact Mass510.18
IUPAC Name3-N-[3-chloro-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCOCCN1CCC(Oc2ccc(-c3c(Cl)cc(Nc4n[nH]c(N)n4)cc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H26ClF3N6O2/c1-34-11-10-33-8-6-17(7-9-33)35-16-4-2-14(3-5-16)20-18(23(25,26)27)12-15(13-19(20)24)29-22-30-21(28)31-32-22/h2-5,12-13,17H,6-11H2,1H3,(H4,28,29,30,31,32)
InChIKeyBXOZUUHXBDNPES-UHFFFAOYSA-N
XLogP4.96
TPSA101.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.95
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-chloro-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-chloro-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 90391569) is 3-N-[3-chloro-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-chloro-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-chloro-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is COCCN1CCC(Oc2ccc(-c3c(Cl)cc(Nc4n[nH]c(N)n4)cc3C(F)(F)F)cc2)CC1.
What is the InChIKey of 3-N-[3-chloro-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is BXOZUUHXBDNPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N6O2/c1-34-11-10-33-8-6-17(7-9-33)35-16-4-2-14(3-5-16)20-18(23(25,26)27)12-15(13-19(20)24)29-22-30-21(28)31-32-22/h2-5,12-13,17H,6-11H2,1H3,(H4,28,29,30,31,32).
What are the key properties of 3-N-[3-chloro-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-chloro-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 510.95 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-chloro-4-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 90391569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).