1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide

C17H26F3N3O3 — CID 176669954

IUPAC1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)C1NC(C(N)=O)CC12CCCC2
InChIInChI=1S/C17H26F3N3O3/c1-15(2,3)11(23-14(26)17(18,19)20)10(24)12-16(6-4-5-7-16)8-9(22-12)13(21)25/h9,11-12,22H,4-8H2,1-3H3,(H2,21,25)(H,23,26)/t9?,11-,12?/m1/s1
InChIKeyCRCPCUJUJAPWAU-CKBZRRDASA-N
MW377.41 g/mol
LogP1.42
Rot. Bonds4

About 1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide

1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide (PubChem CID 176669954) has the molecular formula C17H26F3N3O3 and a molecular weight of 377.41 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide.

Molecular Properties

Compound Name1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide
PubChem CID176669954
Molecular FormulaC17H26F3N3O3
Molecular Weight377.41 g/mol
Exact Mass377.19
IUPAC Name1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)C1NC(C(N)=O)CC12CCCC2
InChIInChI=1S/C17H26F3N3O3/c1-15(2,3)11(23-14(26)17(18,19)20)10(24)12-16(6-4-5-7-16)8-9(22-12)13(21)25/h9,11-12,22H,4-8H2,1-3H3,(H2,21,25)(H,23,26)/t9?,11-,12?/m1/s1
InChIKeyCRCPCUJUJAPWAU-CKBZRRDASA-N
XLogP1.42
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide?
The IUPAC name of 1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide (CID 176669954) is 1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide.
What is the SMILES notation for 1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide?
The canonical SMILES for 1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)C1NC(C(N)=O)CC12CCCC2.
What is the InChIKey of 1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide?
The InChIKey is CRCPCUJUJAPWAU-CKBZRRDASA-N. The full InChI is InChI=1S/C17H26F3N3O3/c1-15(2,3)11(23-14(26)17(18,19)20)10(24)12-16(6-4-5-7-16)8-9(22-12)13(21)25/h9,11-12,22H,4-8H2,1-3H3,(H2,21,25)(H,23,26)/t9?,11-,12?/m1/s1.
What are the key properties of 1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide?
1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide has a molecular weight of 377.41 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide is sourced from PubChem (CID 176669954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).