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

C20H29F6N3O5 — CID 118745550

IUPAC13-(cyclopropylmethyl)-9-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC2(CC1)CN(CC1CC1)CC21CCNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O.2C2HF3O2/c1-18-8-5-15(6-9-18)11-19(10-13-2-3-13)12-16(15)4-7-17-14(16)20;2*3-2(4,5)1(6)7/h13H,2-12H2,1H3,(H,17,20);2*(H,6,7)
InChIKeyGBEDKTZYXAUGNI-UHFFFAOYSA-N
MW505.46 g/mol
LogP2.20
Rot. Bonds2

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

13-(cyclopropylmethyl)-9-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745550) has the molecular formula C20H29F6N3O5 and a molecular weight of 505.46 g/mol. Its IUPAC name is 13-(cyclopropylmethyl)-9-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name13-(cyclopropylmethyl)-9-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745550
Molecular FormulaC20H29F6N3O5
Molecular Weight505.46 g/mol
Exact Mass505.20
IUPAC Name13-(cyclopropylmethyl)-9-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC2(CC1)CN(CC1CC1)CC21CCNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O.2C2HF3O2/c1-18-8-5-15(6-9-18)11-19(10-13-2-3-13)12-16(15)4-7-17-14(16)20;2*3-2(4,5)1(6)7/h13H,2-12H2,1H3,(H,17,20);2*(H,6,7)
InChIKeyGBEDKTZYXAUGNI-UHFFFAOYSA-N
XLogP2.20
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 13-(cyclopropylmethyl)-9-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 13-(cyclopropylmethyl)-9-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid) (CID 118745550) is 13-(cyclopropylmethyl)-9-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 13-(cyclopropylmethyl)-9-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 13-(cyclopropylmethyl)-9-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid) is CN1CCC2(CC1)CN(CC1CC1)CC21CCNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 13-(cyclopropylmethyl)-9-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GBEDKTZYXAUGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.2C2HF3O2/c1-18-8-5-15(6-9-18)11-19(10-13-2-3-13)12-16(15)4-7-17-14(16)20;2*3-2(4,5)1(6)7/h13H,2-12H2,1H3,(H,17,20);2*(H,6,7).
What are the key properties of 13-(cyclopropylmethyl)-9-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)?
13-(cyclopropylmethyl)-9-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 505.46 g/mol, XLogP of 2.20, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(cyclopropylmethyl)-9-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).