3-cyano-N-ethyl-N-[(2S)-2-(4-fluorophenyl)-4-(3-morpholin-4-ylazetidin-1-yl)butyl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide

C31H39FN4O2 — CID 11341351

IUPAC3-cyano-N-ethyl-N-[(2S)-2-(4-fluorophenyl)-4-(3-morpholin-4-ylazetidin-1-yl)butyl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide
SMILESCCN(C[C@@H](CCN1CC(N2CCOCC2)C1)c1ccc(F)cc1)C(=O)c1cc(C#N)cc2c1CCCC2
InChIInChI=1S/C31H39FN4O2/c1-2-35(31(37)30-18-23(19-33)17-25-5-3-4-6-29(25)30)20-26(24-7-9-27(32)10-8-24)11-12-34-21-28(22-34)36-13-15-38-16-14-36/h7-10,17-18,26,28H,2-6,11-16,20-22H2,1H3/t26-/m1/s1
InChIKeyWLEYRTSDANUFNG-AREMUKBSSA-N
MW518.68 g/mol
LogP4.23
Rot. Bonds9

About 3-cyano-N-ethyl-N-[(2S)-2-(4-fluorophenyl)-4-(3-morpholin-4-ylazetidin-1-yl)butyl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide

3-cyano-N-ethyl-N-[(2S)-2-(4-fluorophenyl)-4-(3-morpholin-4-ylazetidin-1-yl)butyl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide (PubChem CID 11341351) has the molecular formula C31H39FN4O2 and a molecular weight of 518.68 g/mol. Its IUPAC name is 3-cyano-N-ethyl-N-[(2S)-2-(4-fluorophenyl)-4-(3-morpholin-4-ylazetidin-1-yl)butyl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

Compound Name3-cyano-N-ethyl-N-[(2S)-2-(4-fluorophenyl)-4-(3-morpholin-4-ylazetidin-1-yl)butyl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide
PubChem CID11341351
Molecular FormulaC31H39FN4O2
Molecular Weight518.68 g/mol
Exact Mass518.31
IUPAC Name3-cyano-N-ethyl-N-[(2S)-2-(4-fluorophenyl)-4-(3-morpholin-4-ylazetidin-1-yl)butyl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide
SMILESCCN(C[C@@H](CCN1CC(N2CCOCC2)C1)c1ccc(F)cc1)C(=O)c1cc(C#N)cc2c1CCCC2
InChIInChI=1S/C31H39FN4O2/c1-2-35(31(37)30-18-23(19-33)17-25-5-3-4-6-29(25)30)20-26(24-7-9-27(32)10-8-24)11-12-34-21-28(22-34)36-13-15-38-16-14-36/h7-10,17-18,26,28H,2-6,11-16,20-22H2,1H3/t26-/m1/s1
InChIKeyWLEYRTSDANUFNG-AREMUKBSSA-N
XLogP4.23
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-ethyl-N-[(2S)-2-(4-fluorophenyl)-4-(3-morpholin-4-ylazetidin-1-yl)butyl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The IUPAC name of 3-cyano-N-ethyl-N-[(2S)-2-(4-fluorophenyl)-4-(3-morpholin-4-ylazetidin-1-yl)butyl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide (CID 11341351) is 3-cyano-N-ethyl-N-[(2S)-2-(4-fluorophenyl)-4-(3-morpholin-4-ylazetidin-1-yl)butyl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide.
What is the SMILES notation for 3-cyano-N-ethyl-N-[(2S)-2-(4-fluorophenyl)-4-(3-morpholin-4-ylazetidin-1-yl)butyl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The canonical SMILES for 3-cyano-N-ethyl-N-[(2S)-2-(4-fluorophenyl)-4-(3-morpholin-4-ylazetidin-1-yl)butyl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide is CCN(C[C@@H](CCN1CC(N2CCOCC2)C1)c1ccc(F)cc1)C(=O)c1cc(C#N)cc2c1CCCC2.
What is the InChIKey of 3-cyano-N-ethyl-N-[(2S)-2-(4-fluorophenyl)-4-(3-morpholin-4-ylazetidin-1-yl)butyl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The InChIKey is WLEYRTSDANUFNG-AREMUKBSSA-N. The full InChI is InChI=1S/C31H39FN4O2/c1-2-35(31(37)30-18-23(19-33)17-25-5-3-4-6-29(25)30)20-26(24-7-9-27(32)10-8-24)11-12-34-21-28(22-34)36-13-15-38-16-14-36/h7-10,17-18,26,28H,2-6,11-16,20-22H2,1H3/t26-/m1/s1.
What are the key properties of 3-cyano-N-ethyl-N-[(2S)-2-(4-fluorophenyl)-4-(3-morpholin-4-ylazetidin-1-yl)butyl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
3-cyano-N-ethyl-N-[(2S)-2-(4-fluorophenyl)-4-(3-morpholin-4-ylazetidin-1-yl)butyl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide has a molecular weight of 518.68 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-ethyl-N-[(2S)-2-(4-fluorophenyl)-4-(3-morpholin-4-ylazetidin-1-yl)butyl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 11341351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).