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

C21H19F4N3OS — CID 90430300

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc(C(F)(F)F)s2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H19F4N3OS/c22-16-9-12(17-5-6-18(30-17)21(23,24)25)2-1-11(16)7-15(10-26)28-20(29)19-13-3-4-14(8-13)27-19/h1-2,5-6,9,13-15,19,27H,3-4,7-8H2,(H,28,29)/t13-,14+,15-,19-/m0/s1
InChIKeyHRFVYBFWQMQWTD-YGTYGHESSA-N
MW437.46 g/mol
LogP4.26
Rot. Bonds5

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430300) has the molecular formula C21H19F4N3OS and a molecular weight of 437.46 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430300
Molecular FormulaC21H19F4N3OS
Molecular Weight437.46 g/mol
Exact Mass437.12
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc(C(F)(F)F)s2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H19F4N3OS/c22-16-9-12(17-5-6-18(30-17)21(23,24)25)2-1-11(16)7-15(10-26)28-20(29)19-13-3-4-14(8-13)27-19/h1-2,5-6,9,13-15,19,27H,3-4,7-8H2,(H,28,29)/t13-,14+,15-,19-/m0/s1
InChIKeyHRFVYBFWQMQWTD-YGTYGHESSA-N
XLogP4.26
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430300) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]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-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-c2ccc(C(F)(F)F)s2)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-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is HRFVYBFWQMQWTD-YGTYGHESSA-N. The full InChI is InChI=1S/C21H19F4N3OS/c22-16-9-12(17-5-6-18(30-17)21(23,24)25)2-1-11(16)7-15(10-26)28-20(29)19-13-3-4-14(8-13)27-19/h1-2,5-6,9,13-15,19,27H,3-4,7-8H2,(H,28,29)/t13-,14+,15-,19-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 437.46 g/mol, XLogP of 4.26, 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-[5-(trifluoromethyl)thiophen-2-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).