N-[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethyl)phenyl]-4-phenylbenzamide

C27H26F3N3O3 — CID 90459105

IUPACN-[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethyl)phenyl]-4-phenylbenzamide
SMILESCC(C(=O)Nc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1C(F)(F)F)N1CCOCC1
InChIInChI=1S/C27H26F3N3O3/c1-18(33-13-15-36-16-14-33)25(34)32-24-17-22(11-12-23(24)27(28,29)30)31-26(35)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-12,17-18H,13-16H2,1H3,(H,31,35)(H,32,34)
InChIKeySAIVUQUKMLRZCT-UHFFFAOYSA-N
MW497.52 g/mol
LogP5.28
Rot. Bonds6

About N-[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethyl)phenyl]-4-phenylbenzamide

N-[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethyl)phenyl]-4-phenylbenzamide (PubChem CID 90459105) has the molecular formula C27H26F3N3O3 and a molecular weight of 497.52 g/mol. Its IUPAC name is N-[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethyl)phenyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethyl)phenyl]-4-phenylbenzamide
PubChem CID90459105
Molecular FormulaC27H26F3N3O3
Molecular Weight497.52 g/mol
Exact Mass497.19
IUPAC NameN-[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethyl)phenyl]-4-phenylbenzamide
SMILESCC(C(=O)Nc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1C(F)(F)F)N1CCOCC1
InChIInChI=1S/C27H26F3N3O3/c1-18(33-13-15-36-16-14-33)25(34)32-24-17-22(11-12-23(24)27(28,29)30)31-26(35)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-12,17-18H,13-16H2,1H3,(H,31,35)(H,32,34)
InChIKeySAIVUQUKMLRZCT-UHFFFAOYSA-N
XLogP5.28
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethyl)phenyl]-4-phenylbenzamide?
The IUPAC name of N-[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethyl)phenyl]-4-phenylbenzamide (CID 90459105) is N-[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethyl)phenyl]-4-phenylbenzamide.
What is the SMILES notation for N-[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethyl)phenyl]-4-phenylbenzamide?
The canonical SMILES for N-[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethyl)phenyl]-4-phenylbenzamide is CC(C(=O)Nc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1C(F)(F)F)N1CCOCC1.
What is the InChIKey of N-[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethyl)phenyl]-4-phenylbenzamide?
The InChIKey is SAIVUQUKMLRZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O3/c1-18(33-13-15-36-16-14-33)25(34)32-24-17-22(11-12-23(24)27(28,29)30)31-26(35)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-12,17-18H,13-16H2,1H3,(H,31,35)(H,32,34).
What are the key properties of N-[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethyl)phenyl]-4-phenylbenzamide?
N-[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethyl)phenyl]-4-phenylbenzamide has a molecular weight of 497.52 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethyl)phenyl]-4-phenylbenzamide is sourced from PubChem (CID 90459105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).