[5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-2-methyloxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate

C25H30ClF3N2O4 — CID 69019810

IUPAC[5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-2-methyloxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
SMILESCc1c(OC(=O)N[C@@H]2CCCC[C@H]2O)cc(-c2cc(C(F)(F)F)ccc2Cl)n1C[C@]1(C)CCCO1
InChIInChI=1S/C25H30ClF3N2O4/c1-15-22(35-23(33)30-19-6-3-4-7-21(19)32)13-20(31(15)14-24(2)10-5-11-34-24)17-12-16(25(27,28)29)8-9-18(17)26/h8-9,12-13,19,21,32H,3-7,10-11,14H2,1-2H3,(H,30,33)/t19-,21-,24+/m1/s1
InChIKeyLHLIJHBASAVTAY-ZYKOEDHHSA-N
MW514.97 g/mol
LogP6.10
Rot. Bonds5

About [5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-2-methyloxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate

[5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-2-methyloxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate (PubChem CID 69019810) has the molecular formula C25H30ClF3N2O4 and a molecular weight of 514.97 g/mol. Its IUPAC name is [5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-2-methyloxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate.

Molecular Properties

Compound Name[5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-2-methyloxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
PubChem CID69019810
Molecular FormulaC25H30ClF3N2O4
Molecular Weight514.97 g/mol
Exact Mass514.18
IUPAC Name[5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-2-methyloxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
SMILESCc1c(OC(=O)N[C@@H]2CCCC[C@H]2O)cc(-c2cc(C(F)(F)F)ccc2Cl)n1C[C@]1(C)CCCO1
InChIInChI=1S/C25H30ClF3N2O4/c1-15-22(35-23(33)30-19-6-3-4-7-21(19)32)13-20(31(15)14-24(2)10-5-11-34-24)17-12-16(25(27,28)29)8-9-18(17)26/h8-9,12-13,19,21,32H,3-7,10-11,14H2,1-2H3,(H,30,33)/t19-,21-,24+/m1/s1
InChIKeyLHLIJHBASAVTAY-ZYKOEDHHSA-N
XLogP6.10
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.97
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-2-methyloxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate?
The IUPAC name of [5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-2-methyloxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate (CID 69019810) is [5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-2-methyloxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate.
What is the SMILES notation for [5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-2-methyloxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate?
The canonical SMILES for [5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-2-methyloxolan-2-yl]methyl]pyrrol-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)ccc2Cl)n1C[C@]1(C)CCCO1.
What is the InChIKey of [5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-2-methyloxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate?
The InChIKey is LHLIJHBASAVTAY-ZYKOEDHHSA-N. The full InChI is InChI=1S/C25H30ClF3N2O4/c1-15-22(35-23(33)30-19-6-3-4-7-21(19)32)13-20(31(15)14-24(2)10-5-11-34-24)17-12-16(25(27,28)29)8-9-18(17)26/h8-9,12-13,19,21,32H,3-7,10-11,14H2,1-2H3,(H,30,33)/t19-,21-,24+/m1/s1.
What are the key properties of [5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-2-methyloxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate?
[5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-2-methyloxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate has a molecular weight of 514.97 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-2-methyloxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate is sourced from PubChem (CID 69019810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).