N-[(1R)-1-(azetidin-3-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]tetracene-2-carboxamide

C31H25F3N2O — CID 175540787

IUPACN-[(1R)-1-(azetidin-3-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]tetracene-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(-c3ccc(C(F)(F)F)cc3)c3cc4ccccc4cc3cc2c1)C1CNC1
InChIInChI=1S/C31H25F3N2O/c1-18(25-16-35-17-25)36-30(37)22-8-11-27-23(13-22)14-24-12-20-4-2-3-5-21(20)15-28(24)29(27)19-6-9-26(10-7-19)31(32,33)34/h2-15,18,25,35H,16-17H2,1H3,(H,36,37)/t18-/m1/s1
InChIKeyMSLNAPCVPWPFTQ-GOSISDBHSA-N
MW498.55 g/mol
LogP7.17
Rot. Bonds4

About N-[(1R)-1-(azetidin-3-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]tetracene-2-carboxamide

N-[(1R)-1-(azetidin-3-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]tetracene-2-carboxamide (PubChem CID 175540787) has the molecular formula C31H25F3N2O and a molecular weight of 498.55 g/mol. Its IUPAC name is N-[(1R)-1-(azetidin-3-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]tetracene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(azetidin-3-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]tetracene-2-carboxamide
PubChem CID175540787
Molecular FormulaC31H25F3N2O
Molecular Weight498.55 g/mol
Exact Mass498.19
IUPAC NameN-[(1R)-1-(azetidin-3-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]tetracene-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(-c3ccc(C(F)(F)F)cc3)c3cc4ccccc4cc3cc2c1)C1CNC1
InChIInChI=1S/C31H25F3N2O/c1-18(25-16-35-17-25)36-30(37)22-8-11-27-23(13-22)14-24-12-20-4-2-3-5-21(20)15-28(24)29(27)19-6-9-26(10-7-19)31(32,33)34/h2-15,18,25,35H,16-17H2,1H3,(H,36,37)/t18-/m1/s1
InChIKeyMSLNAPCVPWPFTQ-GOSISDBHSA-N
XLogP7.17
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(azetidin-3-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]tetracene-2-carboxamide?
The IUPAC name of N-[(1R)-1-(azetidin-3-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]tetracene-2-carboxamide (CID 175540787) is N-[(1R)-1-(azetidin-3-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]tetracene-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-(azetidin-3-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]tetracene-2-carboxamide?
The canonical SMILES for N-[(1R)-1-(azetidin-3-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]tetracene-2-carboxamide is C[C@@H](NC(=O)c1ccc2c(-c3ccc(C(F)(F)F)cc3)c3cc4ccccc4cc3cc2c1)C1CNC1.
What is the InChIKey of N-[(1R)-1-(azetidin-3-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]tetracene-2-carboxamide?
The InChIKey is MSLNAPCVPWPFTQ-GOSISDBHSA-N. The full InChI is InChI=1S/C31H25F3N2O/c1-18(25-16-35-17-25)36-30(37)22-8-11-27-23(13-22)14-24-12-20-4-2-3-5-21(20)15-28(24)29(27)19-6-9-26(10-7-19)31(32,33)34/h2-15,18,25,35H,16-17H2,1H3,(H,36,37)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-(azetidin-3-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]tetracene-2-carboxamide?
N-[(1R)-1-(azetidin-3-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]tetracene-2-carboxamide has a molecular weight of 498.55 g/mol, XLogP of 7.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(azetidin-3-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]tetracene-2-carboxamide is sourced from PubChem (CID 175540787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).