4-[3-(2-fluorophenyl)-1-methyl-5H-cyclopenta[c]pyridin-5-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate

C28H26F4N2O2 — CID 145395736

IUPAC4-[3-(2-fluorophenyl)-1-methyl-5H-cyclopenta[c]pyridin-5-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCc1nc(-c2ccccc2F)cc2c1C=CC2CCCCOC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H26F4N2O2/c1-18-22-13-12-20(24(22)16-26(34-18)23-10-2-3-11-25(23)29)8-4-5-14-36-27(35)33-17-19-7-6-9-21(15-19)28(30,31)32/h2-3,6-7,9-13,15-16,20H,4-5,8,14,17H2,1H3,(H,33,35)
InChIKeyJJVCEVRVAXTYJX-UHFFFAOYSA-N
MW498.52 g/mol
LogP7.42
Rot. Bonds8

About 4-[3-(2-fluorophenyl)-1-methyl-5H-cyclopenta[c]pyridin-5-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate

4-[3-(2-fluorophenyl)-1-methyl-5H-cyclopenta[c]pyridin-5-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 145395736) has the molecular formula C28H26F4N2O2 and a molecular weight of 498.52 g/mol. Its IUPAC name is 4-[3-(2-fluorophenyl)-1-methyl-5H-cyclopenta[c]pyridin-5-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name4-[3-(2-fluorophenyl)-1-methyl-5H-cyclopenta[c]pyridin-5-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID145395736
Molecular FormulaC28H26F4N2O2
Molecular Weight498.52 g/mol
Exact Mass498.19
IUPAC Name4-[3-(2-fluorophenyl)-1-methyl-5H-cyclopenta[c]pyridin-5-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCc1nc(-c2ccccc2F)cc2c1C=CC2CCCCOC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H26F4N2O2/c1-18-22-13-12-20(24(22)16-26(34-18)23-10-2-3-11-25(23)29)8-4-5-14-36-27(35)33-17-19-7-6-9-21(15-19)28(30,31)32/h2-3,6-7,9-13,15-16,20H,4-5,8,14,17H2,1H3,(H,33,35)
InChIKeyJJVCEVRVAXTYJX-UHFFFAOYSA-N
XLogP7.42
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.52
LogP ≤ 57.42
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

tert-butyl N-[[(1S,2S)-1-benzyl-2-[6-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]carbamate
CID 162414768
Tert-butyl-4-{6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl}-1-piperidinecarboxylate
CID 57556614
tert-butyl 4-[6-[3,5-bis(trifluoromethyl)phenyl]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 87674336
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[6-methyl-5-(3-methylphenyl)pyridin-2-yl]methyl]piperazine-1-carboxylate
CID 89682813
(1S,7aR,11aR)-9,9-difluoro-1-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,2,5,6,7,7a,8,10,11,11a-decahydrobenzo[f][1,3]oxazonin-4-one
CID 117907758
benzyl N-[2-[[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-propylamino]ethyl]carbamate
CID 122503128
benzyl N-[2-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-2-methylpentyl]carbamate
CID 122503168
benzyl N-[3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]hexyl]carbamate
CID 122503203
tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoropropan-2-yl)-6-(4-fluorophenyl)pyridin-4-yl]propan-2-yl]carbamate
CID 123427881
Benzyl 3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)pyridin-4-yl]-3-methylpyrrolidine-1-carboxylate
CID 139332077
[1-[2-(3-Ethylphenyl)ethoxycarbonylamino]-2-phenylethyl]boronic acid;2-[5-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 142595889
ethyl N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(methyliminomethyl)pyridin-2-yl]-2-phenylethyl]carbamate
CID 143472974

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluorophenyl)-1-methyl-5H-cyclopenta[c]pyridin-5-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of 4-[3-(2-fluorophenyl)-1-methyl-5H-cyclopenta[c]pyridin-5-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate (CID 145395736) is 4-[3-(2-fluorophenyl)-1-methyl-5H-cyclopenta[c]pyridin-5-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for 4-[3-(2-fluorophenyl)-1-methyl-5H-cyclopenta[c]pyridin-5-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for 4-[3-(2-fluorophenyl)-1-methyl-5H-cyclopenta[c]pyridin-5-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate is Cc1nc(-c2ccccc2F)cc2c1C=CC2CCCCOC(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-(2-fluorophenyl)-1-methyl-5H-cyclopenta[c]pyridin-5-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is JJVCEVRVAXTYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N2O2/c1-18-22-13-12-20(24(22)16-26(34-18)23-10-2-3-11-25(23)29)8-4-5-14-36-27(35)33-17-19-7-6-9-21(15-19)28(30,31)32/h2-3,6-7,9-13,15-16,20H,4-5,8,14,17H2,1H3,(H,33,35).
What are the key properties of 4-[3-(2-fluorophenyl)-1-methyl-5H-cyclopenta[c]pyridin-5-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
4-[3-(2-fluorophenyl)-1-methyl-5H-cyclopenta[c]pyridin-5-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 498.52 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluorophenyl)-1-methyl-5H-cyclopenta[c]pyridin-5-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 145395736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).