[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate

C25H30F4N2O5 — CID 69018477

IUPAC[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
SMILESCc1c(OC(=O)N[C@@H]2CCCC[C@H]2O)cc(-c2cc(C(F)(F)F)ccc2F)n1CC1COC(C)(C)O1
InChIInChI=1S/C25H30F4N2O5/c1-14-22(35-23(33)30-19-6-4-5-7-21(19)32)11-20(31(14)12-16-13-34-24(2,3)36-16)17-10-15(25(27,28)29)8-9-18(17)26/h8-11,16,19,21,32H,4-7,12-13H2,1-3H3,(H,30,33)/t16?,19-,21-/m1/s1
InChIKeyKWXIDHYLPXQROR-MUVQZQTDSA-N
MW514.52 g/mol
LogP5.16
Rot. Bonds5

About [1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate

[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate (PubChem CID 69018477) has the molecular formula C25H30F4N2O5 and a molecular weight of 514.52 g/mol. Its IUPAC name is [1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate.

Molecular Properties

Compound Name[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
PubChem CID69018477
Molecular FormulaC25H30F4N2O5
Molecular Weight514.52 g/mol
Exact Mass514.21
IUPAC Name[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
SMILESCc1c(OC(=O)N[C@@H]2CCCC[C@H]2O)cc(-c2cc(C(F)(F)F)ccc2F)n1CC1COC(C)(C)O1
InChIInChI=1S/C25H30F4N2O5/c1-14-22(35-23(33)30-19-6-4-5-7-21(19)32)11-20(31(14)12-16-13-34-24(2,3)36-16)17-10-15(25(27,28)29)8-9-18(17)26/h8-11,16,19,21,32H,4-7,12-13H2,1-3H3,(H,30,33)/t16?,19-,21-/m1/s1
InChIKeyKWXIDHYLPXQROR-MUVQZQTDSA-N
XLogP5.16
TPSA81.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.52
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate?
The IUPAC name of [1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate (CID 69018477) is [1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate.
What is the SMILES notation for [1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate?
The canonical SMILES for [1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate is Cc1c(OC(=O)N[C@@H]2CCCC[C@H]2O)cc(-c2cc(C(F)(F)F)ccc2F)n1CC1COC(C)(C)O1.
What is the InChIKey of [1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate?
The InChIKey is KWXIDHYLPXQROR-MUVQZQTDSA-N. The full InChI is InChI=1S/C25H30F4N2O5/c1-14-22(35-23(33)30-19-6-4-5-7-21(19)32)11-20(31(14)12-16-13-34-24(2,3)36-16)17-10-15(25(27,28)29)8-9-18(17)26/h8-11,16,19,21,32H,4-7,12-13H2,1-3H3,(H,30,33)/t16?,19-,21-/m1/s1.
What are the key properties of [1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate?
[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate has a molecular weight of 514.52 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate is sourced from PubChem (CID 69018477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).