N-benzyl-4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzamide

C28H28F3N3O4 — CID 130431462

IUPACN-benzyl-4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCC(Oc2ccc(C(=O)NCc3ccccc3)cc2)CC1
InChIInChI=1S/C28H28F3N3O4/c29-28(30,31)38-25-16-10-22(11-17-25)34-27(36)33-21-8-14-24(15-9-21)37-23-12-6-20(7-13-23)26(35)32-18-19-4-2-1-3-5-19/h1-7,10-13,16-17,21,24H,8-9,14-15,18H2,(H,32,35)(H2,33,34,36)
InChIKeyRQYALAYIYUWXBU-UHFFFAOYSA-N
MW527.54 g/mol
LogP6.03
Rot. Bonds8

About N-benzyl-4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzamide

N-benzyl-4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzamide (PubChem CID 130431462) has the molecular formula C28H28F3N3O4 and a molecular weight of 527.54 g/mol. Its IUPAC name is N-benzyl-4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzamide.

Molecular Properties

Compound NameN-benzyl-4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzamide
PubChem CID130431462
Molecular FormulaC28H28F3N3O4
Molecular Weight527.54 g/mol
Exact Mass527.20
IUPAC NameN-benzyl-4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCC(Oc2ccc(C(=O)NCc3ccccc3)cc2)CC1
InChIInChI=1S/C28H28F3N3O4/c29-28(30,31)38-25-16-10-22(11-17-25)34-27(36)33-21-8-14-24(15-9-21)37-23-12-6-20(7-13-23)26(35)32-18-19-4-2-1-3-5-19/h1-7,10-13,16-17,21,24H,8-9,14-15,18H2,(H,32,35)(H2,33,34,36)
InChIKeyRQYALAYIYUWXBU-UHFFFAOYSA-N
XLogP6.03
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzamide?
The IUPAC name of N-benzyl-4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzamide (CID 130431462) is N-benzyl-4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzamide.
What is the SMILES notation for N-benzyl-4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzamide?
The canonical SMILES for N-benzyl-4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzamide is O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCC(Oc2ccc(C(=O)NCc3ccccc3)cc2)CC1.
What is the InChIKey of N-benzyl-4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzamide?
The InChIKey is RQYALAYIYUWXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O4/c29-28(30,31)38-25-16-10-22(11-17-25)34-27(36)33-21-8-14-24(15-9-21)37-23-12-6-20(7-13-23)26(35)32-18-19-4-2-1-3-5-19/h1-7,10-13,16-17,21,24H,8-9,14-15,18H2,(H,32,35)(H2,33,34,36).
What are the key properties of N-benzyl-4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzamide?
N-benzyl-4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzamide has a molecular weight of 527.54 g/mol, XLogP of 6.03, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzamide is sourced from PubChem (CID 130431462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).