4-oxo-N-propan-2-yl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide;2,2,2-trifluoroacetic acid

C23H32F3N5O4 — CID 171692682

IUPAC4-oxo-N-propan-2-yl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)N1CCC2(CC1)CN(Cc1cccnc1)CC21CCNC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N5O2.C2HF3O2/c1-16(2)24-19(28)26-10-6-20(7-11-26)14-25(13-17-4-3-8-22-12-17)15-21(20)5-9-23-18(21)27;3-2(4,5)1(6)7/h3-4,8,12,16H,5-7,9-11,13-15H2,1-2H3,(H,23,27)(H,24,28);(H,6,7)
InChIKeyFSELCOJERKSNJU-UHFFFAOYSA-N
MW499.53 g/mol
LogP2.24
Rot. Bonds3

About 4-oxo-N-propan-2-yl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide;2,2,2-trifluoroacetic acid

4-oxo-N-propan-2-yl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171692682) has the molecular formula C23H32F3N5O4 and a molecular weight of 499.53 g/mol. Its IUPAC name is 4-oxo-N-propan-2-yl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-oxo-N-propan-2-yl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171692682
Molecular FormulaC23H32F3N5O4
Molecular Weight499.53 g/mol
Exact Mass499.24
IUPAC Name4-oxo-N-propan-2-yl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)N1CCC2(CC1)CN(Cc1cccnc1)CC21CCNC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N5O2.C2HF3O2/c1-16(2)24-19(28)26-10-6-20(7-11-26)14-25(13-17-4-3-8-22-12-17)15-21(20)5-9-23-18(21)27;3-2(4,5)1(6)7/h3-4,8,12,16H,5-7,9-11,13-15H2,1-2H3,(H,23,27)(H,24,28);(H,6,7)
InChIKeyFSELCOJERKSNJU-UHFFFAOYSA-N
XLogP2.24
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

9-(4-propylbenzoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 171694576
(5R)-13-(pyridin-3-ylmethyl)-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360383
(5R)-N-(3-methoxyphenyl)-4-oxo-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 97410326
(5S)-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360382
13-(pyridin-3-ylmethyl)-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131646298
8-oxo-N-propan-2-yl-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-1'-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155859324
9-(3,5-dimethylbenzoyl)-3-methyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155835909
N-propan-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155831850
13-(2-methylpropyl)-9-(2-phenylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134077098
3-ethyl-9-(pyridin-2-ylmethyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;tris(2,2,2-trifluoroacetic acid)
CID 171695941
(5S)-3-oxo-N-propan-2-yl-7-(pyridin-3-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 97360036
N-benzyl-13-(2-methoxyethyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 134076964

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-propan-2-yl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-oxo-N-propan-2-yl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide;2,2,2-trifluoroacetic acid (CID 171692682) is 4-oxo-N-propan-2-yl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-oxo-N-propan-2-yl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-oxo-N-propan-2-yl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)N1CCC2(CC1)CN(Cc1cccnc1)CC21CCNC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 4-oxo-N-propan-2-yl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FSELCOJERKSNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2.C2HF3O2/c1-16(2)24-19(28)26-10-6-20(7-11-26)14-25(13-17-4-3-8-22-12-17)15-21(20)5-9-23-18(21)27;3-2(4,5)1(6)7/h3-4,8,12,16H,5-7,9-11,13-15H2,1-2H3,(H,23,27)(H,24,28);(H,6,7).
What are the key properties of 4-oxo-N-propan-2-yl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide;2,2,2-trifluoroacetic acid?
4-oxo-N-propan-2-yl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 499.53 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-propan-2-yl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171692682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).