N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(4-hydroxyphenyl)benzamide

C28H25ClFN3O2 — CID 22641813

IUPACN-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(4-hydroxyphenyl)benzamide
SMILESO=C(NC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1)c1cc(F)cc(-c2ccc(O)cc2)c1
InChIInChI=1S/C28H25ClFN3O2/c29-20-3-10-25-26(11-12-31-27(25)16-20)32-22-4-6-23(7-5-22)33-28(35)19-13-18(14-21(30)15-19)17-1-8-24(34)9-2-17/h1-3,8-16,22-23,34H,4-7H2,(H,31,32)(H,33,35)
InChIKeySBZGOPQFUGEBSL-UHFFFAOYSA-N
MW489.98 g/mol
LogP6.55
Rot. Bonds5

About N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(4-hydroxyphenyl)benzamide

N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(4-hydroxyphenyl)benzamide (PubChem CID 22641813) has the molecular formula C28H25ClFN3O2 and a molecular weight of 489.98 g/mol. Its IUPAC name is N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(4-hydroxyphenyl)benzamide.

Molecular Properties

Compound NameN-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(4-hydroxyphenyl)benzamide
PubChem CID22641813
Molecular FormulaC28H25ClFN3O2
Molecular Weight489.98 g/mol
Exact Mass489.16
IUPAC NameN-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(4-hydroxyphenyl)benzamide
SMILESO=C(NC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1)c1cc(F)cc(-c2ccc(O)cc2)c1
InChIInChI=1S/C28H25ClFN3O2/c29-20-3-10-25-26(11-12-31-27(25)16-20)32-22-4-6-23(7-5-22)33-28(35)19-13-18(14-21(30)15-19)17-1-8-24(34)9-2-17/h1-3,8-16,22-23,34H,4-7H2,(H,31,32)(H,33,35)
InChIKeySBZGOPQFUGEBSL-UHFFFAOYSA-N
XLogP6.55
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.98
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(4-hydroxyphenyl)benzamide?
The IUPAC name of N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(4-hydroxyphenyl)benzamide (CID 22641813) is N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(4-hydroxyphenyl)benzamide.
What is the SMILES notation for N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(4-hydroxyphenyl)benzamide?
The canonical SMILES for N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(4-hydroxyphenyl)benzamide is O=C(NC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1)c1cc(F)cc(-c2ccc(O)cc2)c1.
What is the InChIKey of N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(4-hydroxyphenyl)benzamide?
The InChIKey is SBZGOPQFUGEBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN3O2/c29-20-3-10-25-26(11-12-31-27(25)16-20)32-22-4-6-23(7-5-22)33-28(35)19-13-18(14-21(30)15-19)17-1-8-24(34)9-2-17/h1-3,8-16,22-23,34H,4-7H2,(H,31,32)(H,33,35).
What are the key properties of N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(4-hydroxyphenyl)benzamide?
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(4-hydroxyphenyl)benzamide has a molecular weight of 489.98 g/mol, XLogP of 6.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(4-hydroxyphenyl)benzamide is sourced from PubChem (CID 22641813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).