(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(8-cyano-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]prop-2-enamide

C28H27F6N3O — CID 44525796

IUPAC(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(8-cyano-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]prop-2-enamide
SMILESN#Cc1ccc2c(c1)CN(C1CCC(NC(=O)/C=C/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC1)CCC2
InChIInChI=1S/C28H27F6N3O/c29-27(30,31)22-13-18(14-23(15-22)28(32,33)34)4-10-26(38)36-24-6-8-25(9-7-24)37-11-1-2-20-5-3-19(16-35)12-21(20)17-37/h3-5,10,12-15,24-25H,1-2,6-9,11,17H2,(H,36,38)/b10-4+
InChIKeySDLOVUWTWAVTPL-ONNFQVAWSA-N
MW535.53 g/mol
LogP6.48
Rot. Bonds4

About (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(8-cyano-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]prop-2-enamide

(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(8-cyano-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]prop-2-enamide (PubChem CID 44525796) has the molecular formula C28H27F6N3O and a molecular weight of 535.53 g/mol. Its IUPAC name is (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(8-cyano-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(8-cyano-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]prop-2-enamide
PubChem CID44525796
Molecular FormulaC28H27F6N3O
Molecular Weight535.53 g/mol
Exact Mass535.21
IUPAC Name(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(8-cyano-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]prop-2-enamide
SMILESN#Cc1ccc2c(c1)CN(C1CCC(NC(=O)/C=C/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC1)CCC2
InChIInChI=1S/C28H27F6N3O/c29-27(30,31)22-13-18(14-23(15-22)28(32,33)34)4-10-26(38)36-24-6-8-25(9-7-24)37-11-1-2-20-5-3-19(16-35)12-21(20)17-37/h3-5,10,12-15,24-25H,1-2,6-9,11,17H2,(H,36,38)/b10-4+
InChIKeySDLOVUWTWAVTPL-ONNFQVAWSA-N
XLogP6.48
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(8-cyano-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(8-cyano-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]prop-2-enamide (CID 44525796) is (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(8-cyano-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(8-cyano-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(8-cyano-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]prop-2-enamide is N#Cc1ccc2c(c1)CN(C1CCC(NC(=O)/C=C/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC1)CCC2.
What is the InChIKey of (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(8-cyano-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]prop-2-enamide?
The InChIKey is SDLOVUWTWAVTPL-ONNFQVAWSA-N. The full InChI is InChI=1S/C28H27F6N3O/c29-27(30,31)22-13-18(14-23(15-22)28(32,33)34)4-10-26(38)36-24-6-8-25(9-7-24)37-11-1-2-20-5-3-19(16-35)12-21(20)17-37/h3-5,10,12-15,24-25H,1-2,6-9,11,17H2,(H,36,38)/b10-4+.
What are the key properties of (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(8-cyano-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]prop-2-enamide?
(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(8-cyano-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]prop-2-enamide has a molecular weight of 535.53 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(8-cyano-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclohexyl]prop-2-enamide is sourced from PubChem (CID 44525796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).