13-(cyclopropylmethyl)-9-(2-methylcyclopropanecarbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid

C22H32F3N3O4 — CID 155844675

IUPAC13-(cyclopropylmethyl)-9-(2-methylcyclopropanecarbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
SMILESCC1CC1C(=O)N1CCC2(CC1)CN(CC1CC1)CC21CCNC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N3O2.C2HF3O2/c1-14-10-16(14)17(24)23-8-5-19(6-9-23)12-22(11-15-2-3-15)13-20(19)4-7-21-18(20)25;3-2(4,5)1(6)7/h14-16H,2-13H2,1H3,(H,21,25);(H,6,7)
InChIKeyBNEGJUORBRROIB-UHFFFAOYSA-N
MW459.51 g/mol
LogP2.12
Rot. Bonds3

About 13-(cyclopropylmethyl)-9-(2-methylcyclopropanecarbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid

13-(cyclopropylmethyl)-9-(2-methylcyclopropanecarbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155844675) has the molecular formula C22H32F3N3O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 13-(cyclopropylmethyl)-9-(2-methylcyclopropanecarbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name13-(cyclopropylmethyl)-9-(2-methylcyclopropanecarbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
PubChem CID155844675
Molecular FormulaC22H32F3N3O4
Molecular Weight459.51 g/mol
Exact Mass459.23
IUPAC Name13-(cyclopropylmethyl)-9-(2-methylcyclopropanecarbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
SMILESCC1CC1C(=O)N1CCC2(CC1)CN(CC1CC1)CC21CCNC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N3O2.C2HF3O2/c1-14-10-16(14)17(24)23-8-5-19(6-9-23)12-22(11-15-2-3-15)13-20(19)4-7-21-18(20)25;3-2(4,5)1(6)7/h14-16H,2-13H2,1H3,(H,21,25);(H,6,7)
InChIKeyBNEGJUORBRROIB-UHFFFAOYSA-N
XLogP2.12
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-(cyclopropylmethyl)-9-(2-methylcyclopropanecarbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 13-(cyclopropylmethyl)-9-(2-methylcyclopropanecarbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (CID 155844675) is 13-(cyclopropylmethyl)-9-(2-methylcyclopropanecarbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 13-(cyclopropylmethyl)-9-(2-methylcyclopropanecarbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 13-(cyclopropylmethyl)-9-(2-methylcyclopropanecarbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid is CC1CC1C(=O)N1CCC2(CC1)CN(CC1CC1)CC21CCNC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 13-(cyclopropylmethyl)-9-(2-methylcyclopropanecarbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is BNEGJUORBRROIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2.C2HF3O2/c1-14-10-16(14)17(24)23-8-5-19(6-9-23)12-22(11-15-2-3-15)13-20(19)4-7-21-18(20)25;3-2(4,5)1(6)7/h14-16H,2-13H2,1H3,(H,21,25);(H,6,7).
What are the key properties of 13-(cyclopropylmethyl)-9-(2-methylcyclopropanecarbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
13-(cyclopropylmethyl)-9-(2-methylcyclopropanecarbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 459.51 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(cyclopropylmethyl)-9-(2-methylcyclopropanecarbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).