(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C21H27FN4O — CID 90430381

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(N2CCCCC2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H27FN4O/c22-19-12-18(26-8-2-1-3-9-26)7-5-14(19)10-17(13-23)25-21(27)20-15-4-6-16(11-15)24-20/h5,7,12,15-17,20,24H,1-4,6,8-11H2,(H,25,27)/t15-,16+,17-,20-/m0/s1
InChIKeyNAECJPAQRDJHFX-CLWJZODNSA-N
MW370.47 g/mol
LogP2.51
Rot. Bonds5

About (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430381) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430381
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(N2CCCCC2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H27FN4O/c22-19-12-18(26-8-2-1-3-9-26)7-5-14(19)10-17(13-23)25-21(27)20-15-4-6-16(11-15)24-20/h5,7,12,15-17,20,24H,1-4,6,8-11H2,(H,25,27)/t15-,16+,17-,20-/m0/s1
InChIKeyNAECJPAQRDJHFX-CLWJZODNSA-N
XLogP2.51
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430381) is (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(N2CCCCC2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is NAECJPAQRDJHFX-CLWJZODNSA-N. The full InChI is InChI=1S/C21H27FN4O/c22-19-12-18(26-8-2-1-3-9-26)7-5-14(19)10-17(13-23)25-21(27)20-15-4-6-16(11-15)24-20/h5,7,12,15-17,20,24H,1-4,6,8-11H2,(H,25,27)/t15-,16+,17-,20-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 370.47 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).