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

C30H33ClF3N3O3 — CID 118722742

IUPAC3-chloro-N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)cc1Cl
InChIInChI=1S/C30H33ClF3N3O3/c1-19(2)40-27-13-12-23(18-25(27)31)28(38)36-26(29(39)35-14-15-37(3)4)16-20-8-10-21(11-9-20)22-6-5-7-24(17-22)30(32,33)34/h5-13,17-19,26H,14-16H2,1-4H3,(H,35,39)(H,36,38)
InChIKeyPCUZGOUHCKTGSC-UHFFFAOYSA-N
MW576.06 g/mol
LogP5.83
Rot. Bonds11

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

3-chloro-N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide (PubChem CID 118722742) has the molecular formula C30H33ClF3N3O3 and a molecular weight of 576.06 g/mol. Its IUPAC name is 3-chloro-N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide
PubChem CID118722742
Molecular FormulaC30H33ClF3N3O3
Molecular Weight576.06 g/mol
Exact Mass575.22
IUPAC Name3-chloro-N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)cc1Cl
InChIInChI=1S/C30H33ClF3N3O3/c1-19(2)40-27-13-12-23(18-25(27)31)28(38)36-26(29(39)35-14-15-37(3)4)16-20-8-10-21(11-9-20)22-6-5-7-24(17-22)30(32,33)34/h5-13,17-19,26H,14-16H2,1-4H3,(H,35,39)(H,36,38)
InChIKeyPCUZGOUHCKTGSC-UHFFFAOYSA-N
XLogP5.83
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.06
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-chloro-N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide (CID 118722742) is 3-chloro-N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-chloro-N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-chloro-N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NC(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)cc1Cl.
What is the InChIKey of 3-chloro-N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide?
The InChIKey is PCUZGOUHCKTGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3N3O3/c1-19(2)40-27-13-12-23(18-25(27)31)28(38)36-26(29(39)35-14-15-37(3)4)16-20-8-10-21(11-9-20)22-6-5-7-24(17-22)30(32,33)34/h5-13,17-19,26H,14-16H2,1-4H3,(H,35,39)(H,36,38).
What are the key properties of 3-chloro-N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide?
3-chloro-N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide has a molecular weight of 576.06 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 118722742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).