N-benzyl-2-fluoro-5-[2-[(2-fluoro-4-methylbenzoyl)amino]cyclohexyl]-4-methylbenzamide

C29H30F2N2O2 — CID 123704506

IUPACN-benzyl-2-fluoro-5-[2-[(2-fluoro-4-methylbenzoyl)amino]cyclohexyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CCCCC2c2cc(C(=O)NCc3ccccc3)c(F)cc2C)c(F)c1
InChIInChI=1S/C29H30F2N2O2/c1-18-12-13-22(25(30)14-18)29(35)33-27-11-7-6-10-21(27)23-16-24(26(31)15-19(23)2)28(34)32-17-20-8-4-3-5-9-20/h3-5,8-9,12-16,21,27H,6-7,10-11,17H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyWBKNAIJESHSFCM-UHFFFAOYSA-N
MW476.57 g/mol
LogP5.97
Rot. Bonds6

About N-benzyl-2-fluoro-5-[2-[(2-fluoro-4-methylbenzoyl)amino]cyclohexyl]-4-methylbenzamide

N-benzyl-2-fluoro-5-[2-[(2-fluoro-4-methylbenzoyl)amino]cyclohexyl]-4-methylbenzamide (PubChem CID 123704506) has the molecular formula C29H30F2N2O2 and a molecular weight of 476.57 g/mol. Its IUPAC name is N-benzyl-2-fluoro-5-[2-[(2-fluoro-4-methylbenzoyl)amino]cyclohexyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-2-fluoro-5-[2-[(2-fluoro-4-methylbenzoyl)amino]cyclohexyl]-4-methylbenzamide
PubChem CID123704506
Molecular FormulaC29H30F2N2O2
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC NameN-benzyl-2-fluoro-5-[2-[(2-fluoro-4-methylbenzoyl)amino]cyclohexyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CCCCC2c2cc(C(=O)NCc3ccccc3)c(F)cc2C)c(F)c1
InChIInChI=1S/C29H30F2N2O2/c1-18-12-13-22(25(30)14-18)29(35)33-27-11-7-6-10-21(27)23-16-24(26(31)15-19(23)2)28(34)32-17-20-8-4-3-5-9-20/h3-5,8-9,12-16,21,27H,6-7,10-11,17H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyWBKNAIJESHSFCM-UHFFFAOYSA-N
XLogP5.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-fluoro-5-[2-[(2-fluoro-4-methylbenzoyl)amino]cyclohexyl]-4-methylbenzamide?
The IUPAC name of N-benzyl-2-fluoro-5-[2-[(2-fluoro-4-methylbenzoyl)amino]cyclohexyl]-4-methylbenzamide (CID 123704506) is N-benzyl-2-fluoro-5-[2-[(2-fluoro-4-methylbenzoyl)amino]cyclohexyl]-4-methylbenzamide.
What is the SMILES notation for N-benzyl-2-fluoro-5-[2-[(2-fluoro-4-methylbenzoyl)amino]cyclohexyl]-4-methylbenzamide?
The canonical SMILES for N-benzyl-2-fluoro-5-[2-[(2-fluoro-4-methylbenzoyl)amino]cyclohexyl]-4-methylbenzamide is Cc1ccc(C(=O)NC2CCCCC2c2cc(C(=O)NCc3ccccc3)c(F)cc2C)c(F)c1.
What is the InChIKey of N-benzyl-2-fluoro-5-[2-[(2-fluoro-4-methylbenzoyl)amino]cyclohexyl]-4-methylbenzamide?
The InChIKey is WBKNAIJESHSFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N2O2/c1-18-12-13-22(25(30)14-18)29(35)33-27-11-7-6-10-21(27)23-16-24(26(31)15-19(23)2)28(34)32-17-20-8-4-3-5-9-20/h3-5,8-9,12-16,21,27H,6-7,10-11,17H2,1-2H3,(H,32,34)(H,33,35).
What are the key properties of N-benzyl-2-fluoro-5-[2-[(2-fluoro-4-methylbenzoyl)amino]cyclohexyl]-4-methylbenzamide?
N-benzyl-2-fluoro-5-[2-[(2-fluoro-4-methylbenzoyl)amino]cyclohexyl]-4-methylbenzamide has a molecular weight of 476.57 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-fluoro-5-[2-[(2-fluoro-4-methylbenzoyl)amino]cyclohexyl]-4-methylbenzamide is sourced from PubChem (CID 123704506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).