2-[3-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

C27H34FN5O2 — CID 71555580

IUPAC2-[3-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCC(F)CC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C27H34FN5O2/c1-19(2)29-25(34)18-33-27(22-5-4-6-24(17-22)35-3)30-26(31-33)21-9-7-20(8-10-21)11-14-32-15-12-23(28)13-16-32/h4-10,17,19,23H,11-16,18H2,1-3H3,(H,29,34)
InChIKeySFRFXRYGYCUEJQ-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.12
Rot. Bonds9

About 2-[3-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

2-[3-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 71555580) has the molecular formula C27H34FN5O2 and a molecular weight of 479.60 g/mol. Its IUPAC name is 2-[3-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
PubChem CID71555580
Molecular FormulaC27H34FN5O2
Molecular Weight479.60 g/mol
Exact Mass479.27
IUPAC Name2-[3-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCC(F)CC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C27H34FN5O2/c1-19(2)29-25(34)18-33-27(22-5-4-6-24(17-22)35-3)30-26(31-33)21-9-7-20(8-10-21)11-14-32-15-12-23(28)13-16-32/h4-10,17,19,23H,11-16,18H2,1-3H3,(H,29,34)
InChIKeySFRFXRYGYCUEJQ-UHFFFAOYSA-N
XLogP4.12
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (CID 71555580) is 2-[3-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is COc1cccc(-c2nc(-c3ccc(CCN4CCC(F)CC4)cc3)nn2CC(=O)NC(C)C)c1.
What is the InChIKey of 2-[3-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is SFRFXRYGYCUEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O2/c1-19(2)29-25(34)18-33-27(22-5-4-6-24(17-22)35-3)30-26(31-33)21-9-7-20(8-10-21)11-14-32-15-12-23(28)13-16-32/h4-10,17,19,23H,11-16,18H2,1-3H3,(H,29,34).
What are the key properties of 2-[3-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
2-[3-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 479.60 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 71555580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).