(4R)-4-amino-N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-ene-1-carboxamide

C15H17F5N2O — CID 89214781

IUPAC(4R)-4-amino-N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-ene-1-carboxamide
SMILESC=C/C(F)=C(C(\F)=C/CNC(=O)C1C=C[C@H](N)CC1)/C(F)(F)F
InChIInChI=1S/C15H17F5N2O/c1-2-11(16)13(15(18,19)20)12(17)7-8-22-14(23)9-3-5-10(21)6-4-9/h2-3,5,7,9-10H,1,4,6,8,21H2,(H,22,23)/b12-7+,13-11-/t9?,10-/m0/s1
InChIKeyNYTSOCHWLRQIRG-IUVQLVMDSA-N
MW336.30 g/mol
LogP3.22
Rot. Bonds5

About (4R)-4-amino-N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-ene-1-carboxamide

(4R)-4-amino-N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-ene-1-carboxamide (PubChem CID 89214781) has the molecular formula C15H17F5N2O and a molecular weight of 336.30 g/mol. Its IUPAC name is (4R)-4-amino-N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-ene-1-carboxamide.

Molecular Properties

Compound Name(4R)-4-amino-N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-ene-1-carboxamide
PubChem CID89214781
Molecular FormulaC15H17F5N2O
Molecular Weight336.30 g/mol
Exact Mass336.13
IUPAC Name(4R)-4-amino-N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-ene-1-carboxamide
SMILESC=C/C(F)=C(C(\F)=C/CNC(=O)C1C=C[C@H](N)CC1)/C(F)(F)F
InChIInChI=1S/C15H17F5N2O/c1-2-11(16)13(15(18,19)20)12(17)7-8-22-14(23)9-3-5-10(21)6-4-9/h2-3,5,7,9-10H,1,4,6,8,21H2,(H,22,23)/b12-7+,13-11-/t9?,10-/m0/s1
InChIKeyNYTSOCHWLRQIRG-IUVQLVMDSA-N
XLogP3.22
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-ene-1-carboxamide?
The IUPAC name of (4R)-4-amino-N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-ene-1-carboxamide (CID 89214781) is (4R)-4-amino-N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-ene-1-carboxamide.
What is the SMILES notation for (4R)-4-amino-N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-ene-1-carboxamide?
The canonical SMILES for (4R)-4-amino-N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-ene-1-carboxamide is C=C/C(F)=C(C(\F)=C/CNC(=O)C1C=C[C@H](N)CC1)/C(F)(F)F.
What is the InChIKey of (4R)-4-amino-N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-ene-1-carboxamide?
The InChIKey is NYTSOCHWLRQIRG-IUVQLVMDSA-N. The full InChI is InChI=1S/C15H17F5N2O/c1-2-11(16)13(15(18,19)20)12(17)7-8-22-14(23)9-3-5-10(21)6-4-9/h2-3,5,7,9-10H,1,4,6,8,21H2,(H,22,23)/b12-7+,13-11-/t9?,10-/m0/s1.
What are the key properties of (4R)-4-amino-N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-ene-1-carboxamide?
(4R)-4-amino-N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-ene-1-carboxamide has a molecular weight of 336.30 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-N-[(2E,4Z)-3,5-difluoro-4-(trifluoromethyl)hepta-2,4,6-trienyl]cyclohex-2-ene-1-carboxamide is sourced from PubChem (CID 89214781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).