N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide

C26H27F4N3O4S — CID 66709920

IUPACN-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide
SMILESC[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc3nc(OCC(F)(F)F)ccc3c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C26H27F4N3O4S/c1-16(17-2-7-20(27)8-3-17)31-25(34)18-4-9-21(10-5-18)33-38(35,36)22-11-12-23-19(14-22)6-13-24(32-23)37-15-26(28,29)30/h2-3,6-8,11-14,16,18,21,33H,4-5,9-10,15H2,1H3,(H,31,34)/t16-,18?,21?/m1/s1
InChIKeyQHKFMIHMCMKCRQ-SRWJYRBRSA-N
MW553.58 g/mol
LogP5.03
Rot. Bonds8

About N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide

N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide (PubChem CID 66709920) has the molecular formula C26H27F4N3O4S and a molecular weight of 553.58 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide
PubChem CID66709920
Molecular FormulaC26H27F4N3O4S
Molecular Weight553.58 g/mol
Exact Mass553.17
IUPAC NameN-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide
SMILESC[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc3nc(OCC(F)(F)F)ccc3c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C26H27F4N3O4S/c1-16(17-2-7-20(27)8-3-17)31-25(34)18-4-9-21(10-5-18)33-38(35,36)22-11-12-23-19(14-22)6-13-24(32-23)37-15-26(28,29)30/h2-3,6-8,11-14,16,18,21,33H,4-5,9-10,15H2,1H3,(H,31,34)/t16-,18?,21?/m1/s1
InChIKeyQHKFMIHMCMKCRQ-SRWJYRBRSA-N
XLogP5.03
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.58
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide (CID 66709920) is N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide is C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc3nc(OCC(F)(F)F)ccc3c2)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide?
The InChIKey is QHKFMIHMCMKCRQ-SRWJYRBRSA-N. The full InChI is InChI=1S/C26H27F4N3O4S/c1-16(17-2-7-20(27)8-3-17)31-25(34)18-4-9-21(10-5-18)33-38(35,36)22-11-12-23-19(14-22)6-13-24(32-23)37-15-26(28,29)30/h2-3,6-8,11-14,16,18,21,33H,4-5,9-10,15H2,1H3,(H,31,34)/t16-,18?,21?/m1/s1.
What are the key properties of N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide?
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide has a molecular weight of 553.58 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 66709920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).