(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C22H20F3N3O — CID 89471734

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2cc(F)c(F)c(F)c2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C22H20F3N3O/c23-18-9-15(10-19(24)20(18)25)13-3-1-12(2-4-13)7-17(11-26)28-22(29)21-14-5-6-16(8-14)27-21/h1-4,9-10,14,16-17,21,27H,5-8H2,(H,28,29)/t14-,16+,17-,21-/m0/s1
InChIKeyATZDYNFTKVPVEL-CCFTVXDOSA-N
MW399.42 g/mol
LogP3.46
Rot. Bonds5

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89471734) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89471734
Molecular FormulaC22H20F3N3O
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2cc(F)c(F)c(F)c2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C22H20F3N3O/c23-18-9-15(10-19(24)20(18)25)13-3-1-12(2-4-13)7-17(11-26)28-22(29)21-14-5-6-16(8-14)27-21/h1-4,9-10,14,16-17,21,27H,5-8H2,(H,28,29)/t14-,16+,17-,21-/m0/s1
InChIKeyATZDYNFTKVPVEL-CCFTVXDOSA-N
XLogP3.46
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89471734) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-c2cc(F)c(F)c(F)c2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is ATZDYNFTKVPVEL-CCFTVXDOSA-N. The full InChI is InChI=1S/C22H20F3N3O/c23-18-9-15(10-19(24)20(18)25)13-3-1-12(2-4-13)7-17(11-26)28-22(29)21-14-5-6-16(8-14)27-21/h1-4,9-10,14,16-17,21,27H,5-8H2,(H,28,29)/t14-,16+,17-,21-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 399.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).