[(2S)-2-[[5-[2,5-bis(trifluoromethyl)phenyl]-3-(cyclohexylcarbamoyl)-2-methylpyrrol-1-yl]methyl]pyrrolidin-1-yl] tert-butyl carbonate

C30H37F6N3O4 — CID 87659988

IUPAC[(2S)-2-[[5-[2,5-bis(trifluoromethyl)phenyl]-3-(cyclohexylcarbamoyl)-2-methylpyrrol-1-yl]methyl]pyrrolidin-1-yl] tert-butyl carbonate
SMILESCc1c(C(=O)NC2CCCCC2)cc(-c2cc(C(F)(F)F)ccc2C(F)(F)F)n1C[C@@H]1CCCN1OC(=O)OC(C)(C)C
InChIInChI=1S/C30H37F6N3O4/c1-18-22(26(40)37-20-9-6-5-7-10-20)16-25(23-15-19(29(31,32)33)12-13-24(23)30(34,35)36)38(18)17-21-11-8-14-39(21)43-27(41)42-28(2,3)4/h12-13,15-16,20-21H,5-11,14,17H2,1-4H3,(H,37,40)/t21-/m0/s1
InChIKeyOKUDWIOAALXKPT-NRFANRHFSA-N
MW617.63 g/mol
LogP7.89
Rot. Bonds6

About [(2S)-2-[[5-[2,5-bis(trifluoromethyl)phenyl]-3-(cyclohexylcarbamoyl)-2-methylpyrrol-1-yl]methyl]pyrrolidin-1-yl] tert-butyl carbonate

[(2S)-2-[[5-[2,5-bis(trifluoromethyl)phenyl]-3-(cyclohexylcarbamoyl)-2-methylpyrrol-1-yl]methyl]pyrrolidin-1-yl] tert-butyl carbonate (PubChem CID 87659988) has the molecular formula C30H37F6N3O4 and a molecular weight of 617.63 g/mol. Its IUPAC name is [(2S)-2-[[5-[2,5-bis(trifluoromethyl)phenyl]-3-(cyclohexylcarbamoyl)-2-methylpyrrol-1-yl]methyl]pyrrolidin-1-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[(2S)-2-[[5-[2,5-bis(trifluoromethyl)phenyl]-3-(cyclohexylcarbamoyl)-2-methylpyrrol-1-yl]methyl]pyrrolidin-1-yl] tert-butyl carbonate
PubChem CID87659988
Molecular FormulaC30H37F6N3O4
Molecular Weight617.63 g/mol
Exact Mass617.27
IUPAC Name[(2S)-2-[[5-[2,5-bis(trifluoromethyl)phenyl]-3-(cyclohexylcarbamoyl)-2-methylpyrrol-1-yl]methyl]pyrrolidin-1-yl] tert-butyl carbonate
SMILESCc1c(C(=O)NC2CCCCC2)cc(-c2cc(C(F)(F)F)ccc2C(F)(F)F)n1C[C@@H]1CCCN1OC(=O)OC(C)(C)C
InChIInChI=1S/C30H37F6N3O4/c1-18-22(26(40)37-20-9-6-5-7-10-20)16-25(23-15-19(29(31,32)33)12-13-24(23)30(34,35)36)38(18)17-21-11-8-14-39(21)43-27(41)42-28(2,3)4/h12-13,15-16,20-21H,5-11,14,17H2,1-4H3,(H,37,40)/t21-/m0/s1
InChIKeyOKUDWIOAALXKPT-NRFANRHFSA-N
XLogP7.89
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.63
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-hydroxycyclohexyl)methyl]-2-methylpyrrole-3-carboxamide
CID 58999142
N-cyclohexyl-1-(cyclopropylmethyl)-5-[2-fluoro-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxamide
CID 58998959
N-cyclohexyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[2-(oxan-4-yl)ethyl]pyrrole-3-carboxamide
CID 11670194
N-cycloheptyl-2,5-bis(trifluoromethyl)benzamide
CID 154183333
N-cyclohexyl-1-(cyclohexylmethyl)-5-(5-fluoro-2-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 58999057
5-[2,5-bis(trifluoromethyl)phenyl]-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 73000370
[5-[2,5-bis(trifluoromethyl)phenyl]-1-(2-cyclopropylethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
CID 87667474
ethyl 2-[[5-[2,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carbonyl]amino]-2-ethyl-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylsulfanyl]pentanoate
CID 177222993
5-(4-chloro-2-fluoro-5-methylphenyl)-N-cyclohexyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
CID 58998986
5-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxamide
CID 11669950
tert-butyl 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzoate
CID 66643189
N-cyclobutyl-1-(cyclohexylmethyl)-5-(2-ethyl-5-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 70948738

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[5-[2,5-bis(trifluoromethyl)phenyl]-3-(cyclohexylcarbamoyl)-2-methylpyrrol-1-yl]methyl]pyrrolidin-1-yl] tert-butyl carbonate?
The IUPAC name of [(2S)-2-[[5-[2,5-bis(trifluoromethyl)phenyl]-3-(cyclohexylcarbamoyl)-2-methylpyrrol-1-yl]methyl]pyrrolidin-1-yl] tert-butyl carbonate (CID 87659988) is [(2S)-2-[[5-[2,5-bis(trifluoromethyl)phenyl]-3-(cyclohexylcarbamoyl)-2-methylpyrrol-1-yl]methyl]pyrrolidin-1-yl] tert-butyl carbonate.
What is the SMILES notation for [(2S)-2-[[5-[2,5-bis(trifluoromethyl)phenyl]-3-(cyclohexylcarbamoyl)-2-methylpyrrol-1-yl]methyl]pyrrolidin-1-yl] tert-butyl carbonate?
The canonical SMILES for [(2S)-2-[[5-[2,5-bis(trifluoromethyl)phenyl]-3-(cyclohexylcarbamoyl)-2-methylpyrrol-1-yl]methyl]pyrrolidin-1-yl] tert-butyl carbonate is Cc1c(C(=O)NC2CCCCC2)cc(-c2cc(C(F)(F)F)ccc2C(F)(F)F)n1C[C@@H]1CCCN1OC(=O)OC(C)(C)C.
What is the InChIKey of [(2S)-2-[[5-[2,5-bis(trifluoromethyl)phenyl]-3-(cyclohexylcarbamoyl)-2-methylpyrrol-1-yl]methyl]pyrrolidin-1-yl] tert-butyl carbonate?
The InChIKey is OKUDWIOAALXKPT-NRFANRHFSA-N. The full InChI is InChI=1S/C30H37F6N3O4/c1-18-22(26(40)37-20-9-6-5-7-10-20)16-25(23-15-19(29(31,32)33)12-13-24(23)30(34,35)36)38(18)17-21-11-8-14-39(21)43-27(41)42-28(2,3)4/h12-13,15-16,20-21H,5-11,14,17H2,1-4H3,(H,37,40)/t21-/m0/s1.
What are the key properties of [(2S)-2-[[5-[2,5-bis(trifluoromethyl)phenyl]-3-(cyclohexylcarbamoyl)-2-methylpyrrol-1-yl]methyl]pyrrolidin-1-yl] tert-butyl carbonate?
[(2S)-2-[[5-[2,5-bis(trifluoromethyl)phenyl]-3-(cyclohexylcarbamoyl)-2-methylpyrrol-1-yl]methyl]pyrrolidin-1-yl] tert-butyl carbonate has a molecular weight of 617.63 g/mol, XLogP of 7.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[5-[2,5-bis(trifluoromethyl)phenyl]-3-(cyclohexylcarbamoyl)-2-methylpyrrol-1-yl]methyl]pyrrolidin-1-yl] tert-butyl carbonate is sourced from PubChem (CID 87659988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).