2,5-dimethyl-1-(1-phenylethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carboxamide

C19H23F3N2O2 — CID 78852684

IUPAC2,5-dimethyl-1-(1-phenylethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCCOCC(F)(F)F)c(C)n1C(C)c1ccccc1
InChIInChI=1S/C19H23F3N2O2/c1-13-11-17(18(25)23-9-10-26-12-19(20,21)22)15(3)24(13)14(2)16-7-5-4-6-8-16/h4-8,11,14H,9-10,12H2,1-3H3,(H,23,25)
InChIKeyOTPVYOQIXDDSKG-UHFFFAOYSA-N
MW368.40 g/mol
LogP4.02
Rot. Bonds7

About 2,5-dimethyl-1-(1-phenylethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carboxamide

2,5-dimethyl-1-(1-phenylethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carboxamide (PubChem CID 78852684) has the molecular formula C19H23F3N2O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is 2,5-dimethyl-1-(1-phenylethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-1-(1-phenylethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carboxamide
PubChem CID78852684
Molecular FormulaC19H23F3N2O2
Molecular Weight368.40 g/mol
Exact Mass368.17
IUPAC Name2,5-dimethyl-1-(1-phenylethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCCOCC(F)(F)F)c(C)n1C(C)c1ccccc1
InChIInChI=1S/C19H23F3N2O2/c1-13-11-17(18(25)23-9-10-26-12-19(20,21)22)15(3)24(13)14(2)16-7-5-4-6-8-16/h4-8,11,14H,9-10,12H2,1-3H3,(H,23,25)
InChIKeyOTPVYOQIXDDSKG-UHFFFAOYSA-N
XLogP4.02
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]propanoate
CID 78852657
ethyl 4-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]butanoate
CID 78852531
N-(2-amino-2-phenylethyl)-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 119528404
N-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 78876208
N-[4-(4-ethylpiperazin-1-yl)butyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 78871210
N-[3-(4-ethylpiperazin-1-yl)propyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 78873990
2,5-dimethyl-1-(1-phenylethyl)-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
CID 119392391
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 71855695
methyl 2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]-3-methylbutanoate
CID 78861224
5-amino-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide;hydrochloride
CID 120620047
6-methyl-4-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyridine-3-carboxamide
CID 103717467
2,3-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
CID 62865819

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(1-phenylethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-1-(1-phenylethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carboxamide (CID 78852684) is 2,5-dimethyl-1-(1-phenylethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-1-(1-phenylethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-1-(1-phenylethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carboxamide is Cc1cc(C(=O)NCCOCC(F)(F)F)c(C)n1C(C)c1ccccc1.
What is the InChIKey of 2,5-dimethyl-1-(1-phenylethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carboxamide?
The InChIKey is OTPVYOQIXDDSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O2/c1-13-11-17(18(25)23-9-10-26-12-19(20,21)22)15(3)24(13)14(2)16-7-5-4-6-8-16/h4-8,11,14H,9-10,12H2,1-3H3,(H,23,25).
What are the key properties of 2,5-dimethyl-1-(1-phenylethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carboxamide?
2,5-dimethyl-1-(1-phenylethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carboxamide has a molecular weight of 368.40 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(1-phenylethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carboxamide is sourced from PubChem (CID 78852684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).