1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid

C22H29F3N2O4 — CID 118745129

IUPAC1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccccc1)N1CCC2(CC1)COCCN2CC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O2.C2HF3O2/c23-19(14-17-4-2-1-3-5-17)21-10-8-20(9-11-21)16-24-13-12-22(20)15-18-6-7-18;3-2(4,5)1(6)7/h1-5,18H,6-16H2;(H,6,7)
InChIKeySCJWUYMAUHVCKG-UHFFFAOYSA-N
MW442.48 g/mol
LogP2.97
Rot. Bonds4

About 1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid

1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (PubChem CID 118745129) has the molecular formula C22H29F3N2O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
PubChem CID118745129
Molecular FormulaC22H29F3N2O4
Molecular Weight442.48 g/mol
Exact Mass442.21
IUPAC Name1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccccc1)N1CCC2(CC1)COCCN2CC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O2.C2HF3O2/c23-19(14-17-4-2-1-3-5-17)21-10-8-20(9-11-21)16-24-13-12-22(20)15-18-6-7-18;3-2(4,5)1(6)7/h1-5,18H,6-16H2;(H,6,7)
InChIKeySCJWUYMAUHVCKG-UHFFFAOYSA-N
XLogP2.97
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-Fluorophenyl)-1-{2-[2-(morpholin-4-YL)ethyl]piperidin-1-YL}ethan-1-one
CID 53193432
1-(1-Ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-phenylethanone
CID 97396262
Cyclopropyl-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97396364
1-[1-(Cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-phenylethanone
CID 97409228
[2-(2-Fluorophenyl)cyclopropyl]-[3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 71931616
[2-(3-Fluorophenyl)cyclopropyl]-[3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 71931632
1-Ethyl-8-(2-hydroxyethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742293
1-Methyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742328
1-Ethyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742330
8-(2-Hydroxyethyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118743320
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 118745125
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid
CID 118745127

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (CID 118745129) is 1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid is O=C(Cc1ccccc1)N1CCC2(CC1)COCCN2CC1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is SCJWUYMAUHVCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2.C2HF3O2/c23-19(14-17-4-2-1-3-5-17)21-10-8-20(9-11-21)16-24-13-12-22(20)15-18-6-7-18;3-2(4,5)1(6)7/h1-5,18H,6-16H2;(H,6,7).
What are the key properties of 1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 442.48 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).