ethyl 2-[3-methylbutyl-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]acetate

C22H29F3N2O2 — CID 7350393

IUPACethyl 2-[3-methylbutyl-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]acetate
SMILESCCOC(=O)CN(CCC(C)C)Cc1cccn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H29F3N2O2/c1-4-29-21(28)16-26(13-11-17(2)3)15-20-6-5-12-27(20)14-18-7-9-19(10-8-18)22(23,24)25/h5-10,12,17H,4,11,13-16H2,1-3H3
InChIKeyZJOIBOQGGWLNBI-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.97
Rot. Bonds10

About ethyl 2-[3-methylbutyl-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]acetate

ethyl 2-[3-methylbutyl-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]acetate (PubChem CID 7350393) has the molecular formula C22H29F3N2O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is ethyl 2-[3-methylbutyl-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-methylbutyl-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]acetate
PubChem CID7350393
Molecular FormulaC22H29F3N2O2
Molecular Weight410.48 g/mol
Exact Mass410.22
IUPAC Nameethyl 2-[3-methylbutyl-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]acetate
SMILESCCOC(=O)CN(CCC(C)C)Cc1cccn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H29F3N2O2/c1-4-29-21(28)16-26(13-11-17(2)3)15-20-6-5-12-27(20)14-18-7-9-19(10-8-18)22(23,24)25/h5-10,12,17H,4,11,13-16H2,1-3H3
InChIKeyZJOIBOQGGWLNBI-UHFFFAOYSA-N
XLogP4.97
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]pentan-2-ol
CID 42794821
(2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol
CID 7411937
(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]butan-2-ol
CID 7297443
1-[(1-benzylpyrrol-2-yl)methyl-(3-methylbutyl)amino]butan-2-ol
CID 42794643
(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol
CID 7397612
ethyl 2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 60690805
ethyl 2-[[4-(trifluoromethyl)phenyl]methyl-(trimethylsilylmethyl)amino]acetate
CID 132541057
1-(2-methoxyethyl)-1-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 3894969
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]pentan-2-ol
CID 46128305
N-[(3,5-difluorophenyl)methyl]-3-methoxy-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 42797612
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
CID 3999385
N-(2-methoxyethyl)-3-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]butanamide
CID 3518515

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-methylbutyl-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]acetate?
The IUPAC name of ethyl 2-[3-methylbutyl-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]acetate (CID 7350393) is ethyl 2-[3-methylbutyl-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[3-methylbutyl-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]acetate?
The canonical SMILES for ethyl 2-[3-methylbutyl-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]acetate is CCOC(=O)CN(CCC(C)C)Cc1cccn1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[3-methylbutyl-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]acetate?
The InChIKey is ZJOIBOQGGWLNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O2/c1-4-29-21(28)16-26(13-11-17(2)3)15-20-6-5-12-27(20)14-18-7-9-19(10-8-18)22(23,24)25/h5-10,12,17H,4,11,13-16H2,1-3H3.
What are the key properties of ethyl 2-[3-methylbutyl-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]acetate?
ethyl 2-[3-methylbutyl-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]acetate has a molecular weight of 410.48 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-methylbutyl-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]acetate is sourced from PubChem (CID 7350393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).