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

C30H38FN5O — CID 15986194

IUPAC3-cyano-N-[(2S)-2-(4-fluorophenyl)-4-(3-piperazin-1-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
SMILESCN(C[C@@H](CCN1CC(N2CCNCC2)C1)c1ccc(F)cc1)C(=O)c1cc(C#N)cc2c1CCCC2
InChIInChI=1S/C30H38FN5O/c1-34(30(37)29-17-22(18-32)16-24-4-2-3-5-28(24)29)19-25(23-6-8-26(31)9-7-23)10-13-35-20-27(21-35)36-14-11-33-12-15-36/h6-9,16-17,25,27,33H,2-5,10-15,19-21H2,1H3/t25-/m1/s1
InChIKeyVRJYMPRUCDSSOZ-RUZDIDTESA-N
MW503.67 g/mol
LogP3.41
Rot. Bonds8

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

3-cyano-N-[(2S)-2-(4-fluorophenyl)-4-(3-piperazin-1-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide (PubChem CID 15986194) has the molecular formula C30H38FN5O and a molecular weight of 503.67 g/mol. Its IUPAC name is 3-cyano-N-[(2S)-2-(4-fluorophenyl)-4-(3-piperazin-1-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[(2S)-2-(4-fluorophenyl)-4-(3-piperazin-1-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
PubChem CID15986194
Molecular FormulaC30H38FN5O
Molecular Weight503.67 g/mol
Exact Mass503.31
IUPAC Name3-cyano-N-[(2S)-2-(4-fluorophenyl)-4-(3-piperazin-1-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
SMILESCN(C[C@@H](CCN1CC(N2CCNCC2)C1)c1ccc(F)cc1)C(=O)c1cc(C#N)cc2c1CCCC2
InChIInChI=1S/C30H38FN5O/c1-34(30(37)29-17-22(18-32)16-24-4-2-3-5-28(24)29)19-25(23-6-8-26(31)9-7-23)10-13-35-20-27(21-35)36-14-11-33-12-15-36/h6-9,16-17,25,27,33H,2-5,10-15,19-21H2,1H3/t25-/m1/s1
InChIKeyVRJYMPRUCDSSOZ-RUZDIDTESA-N
XLogP3.41
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2S)-2-(4-fluorophenyl)-4-(3-piperazin-1-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The IUPAC name of 3-cyano-N-[(2S)-2-(4-fluorophenyl)-4-(3-piperazin-1-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide (CID 15986194) is 3-cyano-N-[(2S)-2-(4-fluorophenyl)-4-(3-piperazin-1-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide.
What is the SMILES notation for 3-cyano-N-[(2S)-2-(4-fluorophenyl)-4-(3-piperazin-1-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The canonical SMILES for 3-cyano-N-[(2S)-2-(4-fluorophenyl)-4-(3-piperazin-1-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide is CN(C[C@@H](CCN1CC(N2CCNCC2)C1)c1ccc(F)cc1)C(=O)c1cc(C#N)cc2c1CCCC2.
What is the InChIKey of 3-cyano-N-[(2S)-2-(4-fluorophenyl)-4-(3-piperazin-1-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The InChIKey is VRJYMPRUCDSSOZ-RUZDIDTESA-N. The full InChI is InChI=1S/C30H38FN5O/c1-34(30(37)29-17-22(18-32)16-24-4-2-3-5-28(24)29)19-25(23-6-8-26(31)9-7-23)10-13-35-20-27(21-35)36-14-11-33-12-15-36/h6-9,16-17,25,27,33H,2-5,10-15,19-21H2,1H3/t25-/m1/s1.
What are the key properties of 3-cyano-N-[(2S)-2-(4-fluorophenyl)-4-(3-piperazin-1-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
3-cyano-N-[(2S)-2-(4-fluorophenyl)-4-(3-piperazin-1-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide has a molecular weight of 503.67 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(2S)-2-(4-fluorophenyl)-4-(3-piperazin-1-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 15986194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).