N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide

C28H26F4N4O3 — CID 19689922

IUPACN-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESO=C(c1ccc(F)cc1)C1CCN(CCN(C(=O)c2ccc(NC(=O)C(F)(F)F)cc2)c2cccnc2)CC1
InChIInChI=1S/C28H26F4N4O3/c29-22-7-3-19(4-8-22)25(37)20-11-14-35(15-12-20)16-17-36(24-2-1-13-33-18-24)26(38)21-5-9-23(10-6-21)34-27(39)28(30,31)32/h1-10,13,18,20H,11-12,14-17H2,(H,34,39)
InChIKeyVYYWVWAGJBJWEH-UHFFFAOYSA-N
MW542.53 g/mol
LogP4.96
Rot. Bonds8

About N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide

N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 19689922) has the molecular formula C28H26F4N4O3 and a molecular weight of 542.53 g/mol. Its IUPAC name is N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide
PubChem CID19689922
Molecular FormulaC28H26F4N4O3
Molecular Weight542.53 g/mol
Exact Mass542.19
IUPAC NameN-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESO=C(c1ccc(F)cc1)C1CCN(CCN(C(=O)c2ccc(NC(=O)C(F)(F)F)cc2)c2cccnc2)CC1
InChIInChI=1S/C28H26F4N4O3/c29-22-7-3-19(4-8-22)25(37)20-11-14-35(15-12-20)16-17-36(24-2-1-13-33-18-24)26(38)21-5-9-23(10-6-21)34-27(39)28(30,31)32/h1-10,13,18,20H,11-12,14-17H2,(H,34,39)
InChIKeyVYYWVWAGJBJWEH-UHFFFAOYSA-N
XLogP4.96
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
The IUPAC name of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide (CID 19689922) is N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide.
What is the SMILES notation for N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
The canonical SMILES for N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide is O=C(c1ccc(F)cc1)C1CCN(CCN(C(=O)c2ccc(NC(=O)C(F)(F)F)cc2)c2cccnc2)CC1.
What is the InChIKey of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
The InChIKey is VYYWVWAGJBJWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N4O3/c29-22-7-3-19(4-8-22)25(37)20-11-14-35(15-12-20)16-17-36(24-2-1-13-33-18-24)26(38)21-5-9-23(10-6-21)34-27(39)28(30,31)32/h1-10,13,18,20H,11-12,14-17H2,(H,34,39).
What are the key properties of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 542.53 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-pyridin-3-yl-4-[(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 19689922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).