N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-4-phenylbenzamide

C34H36F3N3O2 — CID 3387480

IUPACN-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-4-phenylbenzamide
SMILESCCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)CN(CC)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H36F3N3O2/c1-3-5-20-40(24-31-15-10-21-39(31)23-26-11-9-14-30(22-26)34(35,36)37)32(41)25-38(4-2)33(42)29-18-16-28(17-19-29)27-12-7-6-8-13-27/h6-19,21-22H,3-5,20,23-25H2,1-2H3
InChIKeyFTMSVKMMFIWJBD-UHFFFAOYSA-N
MW575.68 g/mol
LogP7.51
Rot. Bonds12

About N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-4-phenylbenzamide

N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-4-phenylbenzamide (PubChem CID 3387480) has the molecular formula C34H36F3N3O2 and a molecular weight of 575.68 g/mol. Its IUPAC name is N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-4-phenylbenzamide.

Molecular Properties

Compound NameN-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-4-phenylbenzamide
PubChem CID3387480
Molecular FormulaC34H36F3N3O2
Molecular Weight575.68 g/mol
Exact Mass575.28
IUPAC NameN-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-4-phenylbenzamide
SMILESCCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)CN(CC)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H36F3N3O2/c1-3-5-20-40(24-31-15-10-21-39(31)23-26-11-9-14-30(22-26)34(35,36)37)32(41)25-38(4-2)33(42)29-18-16-28(17-19-29)27-12-7-6-8-13-27/h6-19,21-22H,3-5,20,23-25H2,1-2H3
InChIKeyFTMSVKMMFIWJBD-UHFFFAOYSA-N
XLogP7.51
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.68
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 3505126
N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-4-fluorobenzamide
CID 3359910
3-bromo-N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 3970847
N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-2-phenylacetamide
CID 4676986
N-ethyl-3-fluoro-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]benzamide
CID 3481604
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide
CID 3342497
N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]pentanamide
CID 3587109
N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]furan-2-carboxamide
CID 4020015
N-butyl-3-chloro-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 5095657
N-ethyl-3-methyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]butanamide
CID 42767680
N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]-2-phenylbutanamide
CID 3309617
N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 5032060

Frequently Asked Questions

What is the IUPAC name of N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-4-phenylbenzamide?
The IUPAC name of N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-4-phenylbenzamide (CID 3387480) is N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-4-phenylbenzamide.
What is the SMILES notation for N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-4-phenylbenzamide?
The canonical SMILES for N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-4-phenylbenzamide is CCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)CN(CC)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-4-phenylbenzamide?
The InChIKey is FTMSVKMMFIWJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N3O2/c1-3-5-20-40(24-31-15-10-21-39(31)23-26-11-9-14-30(22-26)34(35,36)37)32(41)25-38(4-2)33(42)29-18-16-28(17-19-29)27-12-7-6-8-13-27/h6-19,21-22H,3-5,20,23-25H2,1-2H3.
What are the key properties of N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-4-phenylbenzamide?
N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-4-phenylbenzamide has a molecular weight of 575.68 g/mol, XLogP of 7.51, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-4-phenylbenzamide is sourced from PubChem (CID 3387480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).