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N-[1-[5-acetamido-2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

C25H23F6N7O4 — CID 156721508

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[1-[5-acetamido-2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC(=O)Nc1nc(C(C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(-c2ccc(C(=O)N3CCOCC3)cn2)n1
InChIInChI=1S/C25H23F6N7O4/c1-13(33-21(40)16-9-17(24(26,27)28)11-18(10-16)25(29,30)31)20-35-23(34-14(2)39)36-38(20)19-4-3-15(12-32-19)22(41)37-5-7-42-8-6-37/h3-4,9-13H,5-8H2,1-2H3,(H,33,40)(H,34,36,39)
InChIKeyBOOPYILHUALYCN-UHFFFAOYSA-N
MW599.49 g/mol
LogP3.62
Rot. Bonds6

About N-[1-[5-acetamido-2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

N-[1-[5-acetamido-2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 156721508) has the molecular formula C25H23F6N7O4 and a molecular weight of 599.49 g/mol. Its IUPAC name is N-[1-[5-acetamido-2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[5-acetamido-2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID156721508
Molecular FormulaC25H23F6N7O4
Molecular Weight599.49 g/mol
Exact Mass599.17
IUPAC NameN-[1-[5-acetamido-2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC(=O)Nc1nc(C(C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(-c2ccc(C(=O)N3CCOCC3)cn2)n1
InChIInChI=1S/C25H23F6N7O4/c1-13(33-21(40)16-9-17(24(26,27)28)11-18(10-16)25(29,30)31)20-35-23(34-14(2)39)36-38(20)19-4-3-15(12-32-19)22(41)37-5-7-42-8-6-37/h3-4,9-13H,5-8H2,1-2H3,(H,33,40)(H,34,36,39)
InChIKeyBOOPYILHUALYCN-UHFFFAOYSA-N
XLogP3.62
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-acetamido-2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[5-acetamido-2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 156721508) is N-[1-[5-acetamido-2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[5-acetamido-2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[5-acetamido-2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is CC(=O)Nc1nc(C(C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(-c2ccc(C(=O)N3CCOCC3)cn2)n1.
What is the InChIKey of N-[1-[5-acetamido-2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is BOOPYILHUALYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6N7O4/c1-13(33-21(40)16-9-17(24(26,27)28)11-18(10-16)25(29,30)31)20-35-23(34-14(2)39)36-38(20)19-4-3-15(12-32-19)22(41)37-5-7-42-8-6-37/h3-4,9-13H,5-8H2,1-2H3,(H,33,40)(H,34,36,39).
What are the key properties of N-[1-[5-acetamido-2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
N-[1-[5-acetamido-2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 599.49 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-acetamido-2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 156721508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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