(2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C19H24F3N3O2 — CID 170036533

IUPAC(2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC[C@@H](C#N)NC(=O)[C@@H]1C2[C@H](CN1C(=O)CC13CC(C(F)(F)F)(C1)C3)C2(C)C
InChIInChI=1S/C19H24F3N3O2/c1-10(5-23)24-15(27)14-13-11(16(13,2)3)6-25(14)12(26)4-17-7-18(8-17,9-17)19(20,21)22/h10-11,13-14H,4,6-9H2,1-3H3,(H,24,27)/t10-,11-,13?,14-,17?,18?/m0/s1
InChIKeySTDPMGXTHCOZTH-BYXDJNKJSA-N
MW383.41 g/mol
LogP2.62
Rot. Bonds4

About (2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 170036533) has the molecular formula C19H24F3N3O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is (2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID170036533
Molecular FormulaC19H24F3N3O2
Molecular Weight383.41 g/mol
Exact Mass383.18
IUPAC Name(2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC[C@@H](C#N)NC(=O)[C@@H]1C2[C@H](CN1C(=O)CC13CC(C(F)(F)F)(C1)C3)C2(C)C
InChIInChI=1S/C19H24F3N3O2/c1-10(5-23)24-15(27)14-13-11(16(13,2)3)6-25(14)12(26)4-17-7-18(8-17,9-17)19(20,21)22/h10-11,13-14H,4,6-9H2,1-3H3,(H,24,27)/t10-,11-,13?,14-,17?,18?/m0/s1
InChIKeySTDPMGXTHCOZTH-BYXDJNKJSA-N
XLogP2.62
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

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CID 162396458
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CID 162396459
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CID 166149071
CID 166149071
CID 168290284
CID 168290284
CID 162396453
CID 162396453
CID 163283236
CID 163283236
CID 163283243
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CID 163283284
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CID 163362001
CID 163362001

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170036533) is (2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C[C@@H](C#N)NC(=O)[C@@H]1C2[C@H](CN1C(=O)CC13CC(C(F)(F)F)(C1)C3)C2(C)C.
What is the InChIKey of (2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is STDPMGXTHCOZTH-BYXDJNKJSA-N. The full InChI is InChI=1S/C19H24F3N3O2/c1-10(5-23)24-15(27)14-13-11(16(13,2)3)6-25(14)12(26)4-17-7-18(8-17,9-17)19(20,21)22/h10-11,13-14H,4,6-9H2,1-3H3,(H,24,27)/t10-,11-,13?,14-,17?,18?/m0/s1.
What are the key properties of (2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 383.41 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 170036533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).