N-butyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide

C25H27F3N2O2 — CID 5214112

IUPACN-butyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
SMILESCCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)c1ccccc1OC
InChIInChI=1S/C25H27F3N2O2/c1-3-4-14-30(24(31)22-12-5-6-13-23(22)32-2)18-21-11-8-15-29(21)17-19-9-7-10-20(16-19)25(26,27)28/h5-13,15-16H,3-4,14,17-18H2,1-2H3
InChIKeyDPQNPUAARPUOIL-UHFFFAOYSA-N
MW444.50 g/mol
LogP6.01
Rot. Bonds9

About N-butyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide

N-butyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide (PubChem CID 5214112) has the molecular formula C25H27F3N2O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is N-butyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-butyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
PubChem CID5214112
Molecular FormulaC25H27F3N2O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC NameN-butyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
SMILESCCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)c1ccccc1OC
InChIInChI=1S/C25H27F3N2O2/c1-3-4-14-30(24(31)22-12-5-6-13-23(22)32-2)18-21-11-8-15-29(21)17-19-9-7-10-20(16-19)25(26,27)28/h5-13,15-16H,3-4,14,17-18H2,1-2H3
InChIKeyDPQNPUAARPUOIL-UHFFFAOYSA-N
XLogP6.01
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3546858
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide
CID 4561093
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide
CID 3342497
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-methoxybenzamide
CID 5110037
N-butyl-3-chloro-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 5095657
N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 5032060
N-butyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
CID 42763441
1-butyl-3-tert-butyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 3888000
N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 3505126
N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]hexanamide
CID 4568943
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,4-dimethoxybenzamide
CID 5037355
N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-4-fluorobenzamide
CID 3359910

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide?
The IUPAC name of N-butyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide (CID 5214112) is N-butyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide.
What is the SMILES notation for N-butyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide?
The canonical SMILES for N-butyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide is CCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)c1ccccc1OC.
What is the InChIKey of N-butyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide?
The InChIKey is DPQNPUAARPUOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O2/c1-3-4-14-30(24(31)22-12-5-6-13-23(22)32-2)18-21-11-8-15-29(21)17-19-9-7-10-20(16-19)25(26,27)28/h5-13,15-16H,3-4,14,17-18H2,1-2H3.
What are the key properties of N-butyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide?
N-butyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide has a molecular weight of 444.50 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide is sourced from PubChem (CID 5214112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).