N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-ethoxybenzamide

C29H32F3N3O3 — CID 118722747

IUPACN-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)c1
InChIInChI=1S/C29H32F3N3O3/c1-4-38-25-10-6-8-23(19-25)27(36)34-26(28(37)33-15-16-35(2)3)17-20-11-13-21(14-12-20)22-7-5-9-24(18-22)29(30,31)32/h5-14,18-19,26H,4,15-17H2,1-3H3,(H,33,37)(H,34,36)
InChIKeyUBXTYMUIQFZANS-UHFFFAOYSA-N
MW527.59 g/mol
LogP4.79
Rot. Bonds11

About N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-ethoxybenzamide

N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-ethoxybenzamide (PubChem CID 118722747) has the molecular formula C29H32F3N3O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-ethoxybenzamide.

Molecular Properties

Compound NameN-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-ethoxybenzamide
PubChem CID118722747
Molecular FormulaC29H32F3N3O3
Molecular Weight527.59 g/mol
Exact Mass527.24
IUPAC NameN-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)c1
InChIInChI=1S/C29H32F3N3O3/c1-4-38-25-10-6-8-23(19-25)27(36)34-26(28(37)33-15-16-35(2)3)17-20-11-13-21(14-12-20)22-7-5-9-24(18-22)29(30,31)32/h5-14,18-19,26H,4,15-17H2,1-3H3,(H,33,37)(H,34,36)
InChIKeyUBXTYMUIQFZANS-UHFFFAOYSA-N
XLogP4.79
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-ethoxybenzamide?
The IUPAC name of N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-ethoxybenzamide (CID 118722747) is N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-ethoxybenzamide.
What is the SMILES notation for N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-ethoxybenzamide?
The canonical SMILES for N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-ethoxybenzamide is CCOc1cccc(C(=O)NC(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)c1.
What is the InChIKey of N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-ethoxybenzamide?
The InChIKey is UBXTYMUIQFZANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O3/c1-4-38-25-10-6-8-23(19-25)27(36)34-26(28(37)33-15-16-35(2)3)17-20-11-13-21(14-12-20)22-7-5-9-24(18-22)29(30,31)32/h5-14,18-19,26H,4,15-17H2,1-3H3,(H,33,37)(H,34,36).
What are the key properties of N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-ethoxybenzamide?
N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-ethoxybenzamide has a molecular weight of 527.59 g/mol, XLogP of 4.79, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-3-ethoxybenzamide is sourced from PubChem (CID 118722747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).