cis-(1R,2R)-1-fluoro-N-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclopentane-1-carboxamide

C27H32FN3O5S — CID 86607911

IUPACcis-(1R,2R)-1-fluoro-N-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclopentane-1-carboxamide
SMILESCc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCC[C@]3(F)C(=O)NOC(C)(C)C)cc2)c2ccccc2n1
InChIInChI=1S/C27H32FN3O5S/c1-18-16-19(22-8-5-6-9-23(22)29-18)17-35-20-11-13-21(14-12-20)37(33,34)31-24-10-7-15-27(24,28)25(32)30-36-26(2,3)4/h5-6,8-9,11-14,16,24,31H,7,10,15,17H2,1-4H3,(H,30,32)/t24-,27-/m1/s1
InChIKeyFQEYEXPINDSRQY-SHQCIBLASA-N
MW529.63 g/mol
LogP4.51
Rot. Bonds8

About cis-(1R,2R)-1-fluoro-N-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclopentane-1-carboxamide

cis-(1R,2R)-1-fluoro-N-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclopentane-1-carboxamide (PubChem CID 86607911) has the molecular formula C27H32FN3O5S and a molecular weight of 529.63 g/mol. Its IUPAC name is cis-(1R,2R)-1-fluoro-N-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-1-fluoro-N-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclopentane-1-carboxamide
PubChem CID86607911
Molecular FormulaC27H32FN3O5S
Molecular Weight529.63 g/mol
Exact Mass529.20
IUPAC Namecis-(1R,2R)-1-fluoro-N-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclopentane-1-carboxamide
SMILESCc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCC[C@]3(F)C(=O)NOC(C)(C)C)cc2)c2ccccc2n1
InChIInChI=1S/C27H32FN3O5S/c1-18-16-19(22-8-5-6-9-23(22)29-18)17-35-20-11-13-21(14-12-20)37(33,34)31-24-10-7-15-27(24,28)25(32)30-36-26(2,3)4/h5-6,8-9,11-14,16,24,31H,7,10,15,17H2,1-4H3,(H,30,32)/t24-,27-/m1/s1
InChIKeyFQEYEXPINDSRQY-SHQCIBLASA-N
XLogP4.51
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-1-fluoro-N-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclopentane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-1-fluoro-N-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclopentane-1-carboxamide (CID 86607911) is cis-(1R,2R)-1-fluoro-N-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-1-fluoro-N-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-1-fluoro-N-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclopentane-1-carboxamide is Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCC[C@]3(F)C(=O)NOC(C)(C)C)cc2)c2ccccc2n1.
What is the InChIKey of cis-(1R,2R)-1-fluoro-N-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclopentane-1-carboxamide?
The InChIKey is FQEYEXPINDSRQY-SHQCIBLASA-N. The full InChI is InChI=1S/C27H32FN3O5S/c1-18-16-19(22-8-5-6-9-23(22)29-18)17-35-20-11-13-21(14-12-20)37(33,34)31-24-10-7-15-27(24,28)25(32)30-36-26(2,3)4/h5-6,8-9,11-14,16,24,31H,7,10,15,17H2,1-4H3,(H,30,32)/t24-,27-/m1/s1.
What are the key properties of cis-(1R,2R)-1-fluoro-N-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclopentane-1-carboxamide?
cis-(1R,2R)-1-fluoro-N-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclopentane-1-carboxamide has a molecular weight of 529.63 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-1-fluoro-N-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclopentane-1-carboxamide is sourced from PubChem (CID 86607911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).