5-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxamide

C24H28F4N2O3 — CID 11669950

IUPAC5-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)N[C@@H]2CCCC[C@H]2O)cc(-c2cc(C(F)(F)F)ccc2F)n1C[C@@H]1CCCO1
InChIInChI=1S/C24H28F4N2O3/c1-14-17(23(32)29-20-6-2-3-7-22(20)31)12-21(30(14)13-16-5-4-10-33-16)18-11-15(24(26,27)28)8-9-19(18)25/h8-9,11-12,16,20,22,31H,2-7,10,13H2,1H3,(H,29,32)/t16-,20+,22+/m0/s1
InChIKeyRBLKFBIKGIYDBJ-SAWYMBPVSA-N
MW468.49 g/mol
LogP4.83
Rot. Bonds5

About 5-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxamide

5-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxamide (PubChem CID 11669950) has the molecular formula C24H28F4N2O3 and a molecular weight of 468.49 g/mol. Its IUPAC name is 5-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxamide
PubChem CID11669950
Molecular FormulaC24H28F4N2O3
Molecular Weight468.49 g/mol
Exact Mass468.20
IUPAC Name5-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)N[C@@H]2CCCC[C@H]2O)cc(-c2cc(C(F)(F)F)ccc2F)n1C[C@@H]1CCCO1
InChIInChI=1S/C24H28F4N2O3/c1-14-17(23(32)29-20-6-2-3-7-22(20)31)12-21(30(14)13-16-5-4-10-33-16)18-11-15(24(26,27)28)8-9-19(18)25/h8-9,11-12,16,20,22,31H,2-7,10,13H2,1H3,(H,29,32)/t16-,20+,22+/m0/s1
InChIKeyRBLKFBIKGIYDBJ-SAWYMBPVSA-N
XLogP4.83
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
CID 69018472
N-(2-hydroxycyclohexyl)-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
CID 11612423
N-cyclohexyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-hydroxycyclohexyl)methyl]-2-methylpyrrole-3-carboxamide
CID 58999142
5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylic acid
CID 69020012
N-cyclohexyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[2-(oxan-4-yl)ethyl]pyrrole-3-carboxamide
CID 11670194
[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
CID 87659688
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-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
CID 69020396
1-(cyclohexylmethyl)-5-(2,4-dichloro-5-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylpyrrole-3-carboxamide
CID 58998979
[5-[2,5-bis(trifluoromethyl)phenyl]-1-(2-cyclopropylethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
CID 87667474
5-(4-chloro-2-fluoro-5-methylphenyl)-N-cyclohexyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
CID 58998986
6-butoxy-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N-(2-hydroxycyclohexyl)pyridine-3-carboxamide
CID 21109649

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxamide?
The IUPAC name of 5-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxamide (CID 11669950) is 5-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxamide?
The canonical SMILES for 5-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxamide is Cc1c(C(=O)N[C@@H]2CCCC[C@H]2O)cc(-c2cc(C(F)(F)F)ccc2F)n1C[C@@H]1CCCO1.
What is the InChIKey of 5-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxamide?
The InChIKey is RBLKFBIKGIYDBJ-SAWYMBPVSA-N. The full InChI is InChI=1S/C24H28F4N2O3/c1-14-17(23(32)29-20-6-2-3-7-22(20)31)12-21(30(14)13-16-5-4-10-33-16)18-11-15(24(26,27)28)8-9-19(18)25/h8-9,11-12,16,20,22,31H,2-7,10,13H2,1H3,(H,29,32)/t16-,20+,22+/m0/s1.
What are the key properties of 5-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxamide?
5-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxamide has a molecular weight of 468.49 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 11669950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).