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

C21H32F3N3O4 — CID 118742194

IUPAC13-acetyl-9-(cyclopropylmethyl)-3-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(CN(C(C)=O)CC23CCN(CC2CC2)CC3)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O2.C2HF3O2/c1-3-21-11-8-19(17(21)24)14-22(15(2)23)13-18(19)6-9-20(10-7-18)12-16-4-5-16;3-2(4,5)1(6)7/h16H,3-14H2,1-2H3;(H,6,7)
InChIKeyUOELXHFXNMTACS-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.21
Rot. Bonds3

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

13-acetyl-9-(cyclopropylmethyl)-3-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (PubChem CID 118742194) has the molecular formula C21H32F3N3O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 13-acetyl-9-(cyclopropylmethyl)-3-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name13-acetyl-9-(cyclopropylmethyl)-3-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
PubChem CID118742194
Molecular FormulaC21H32F3N3O4
Molecular Weight447.50 g/mol
Exact Mass447.23
IUPAC Name13-acetyl-9-(cyclopropylmethyl)-3-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(CN(C(C)=O)CC23CCN(CC2CC2)CC3)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O2.C2HF3O2/c1-3-21-11-8-19(17(21)24)14-22(15(2)23)13-18(19)6-9-20(10-7-18)12-16-4-5-16;3-2(4,5)1(6)7/h16H,3-14H2,1-2H3;(H,6,7)
InChIKeyUOELXHFXNMTACS-UHFFFAOYSA-N
XLogP2.21
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-acetyl-9-(cyclopropylmethyl)-3-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 13-acetyl-9-(cyclopropylmethyl)-3-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (CID 118742194) is 13-acetyl-9-(cyclopropylmethyl)-3-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 13-acetyl-9-(cyclopropylmethyl)-3-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 13-acetyl-9-(cyclopropylmethyl)-3-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid is CCN1CCC2(CN(C(C)=O)CC23CCN(CC2CC2)CC3)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 13-acetyl-9-(cyclopropylmethyl)-3-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is UOELXHFXNMTACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2.C2HF3O2/c1-3-21-11-8-19(17(21)24)14-22(15(2)23)13-18(19)6-9-20(10-7-18)12-16-4-5-16;3-2(4,5)1(6)7/h16H,3-14H2,1-2H3;(H,6,7).
What are the key properties of 13-acetyl-9-(cyclopropylmethyl)-3-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
13-acetyl-9-(cyclopropylmethyl)-3-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 447.50 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-acetyl-9-(cyclopropylmethyl)-3-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).