N-benzyl-9-(cyclopropanecarbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid

C24H32F3N3O5 — CID 155860836

IUPACN-benzyl-9-(cyclopropanecarbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CC(C(=O)N(C)Cc2ccccc2)OC2(CCN(C(=O)C3CC3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H31N3O3.C2HF3O2/c1-23-15-19(21(27)24(2)14-17-6-4-3-5-7-17)28-22(16-23)10-12-25(13-11-22)20(26)18-8-9-18;3-2(4,5)1(6)7/h3-7,18-19H,8-16H2,1-2H3;(H,6,7)
InChIKeyJWHPTHHAGIGKAU-UHFFFAOYSA-N
MW499.53 g/mol
LogP2.38
Rot. Bonds4

About N-benzyl-9-(cyclopropanecarbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid

N-benzyl-9-(cyclopropanecarbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155860836) has the molecular formula C24H32F3N3O5 and a molecular weight of 499.53 g/mol. Its IUPAC name is N-benzyl-9-(cyclopropanecarbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzyl-9-(cyclopropanecarbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155860836
Molecular FormulaC24H32F3N3O5
Molecular Weight499.53 g/mol
Exact Mass499.23
IUPAC NameN-benzyl-9-(cyclopropanecarbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CC(C(=O)N(C)Cc2ccccc2)OC2(CCN(C(=O)C3CC3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H31N3O3.C2HF3O2/c1-23-15-19(21(27)24(2)14-17-6-4-3-5-7-17)28-22(16-23)10-12-25(13-11-22)20(26)18-8-9-18;3-2(4,5)1(6)7/h3-7,18-19H,8-16H2,1-2H3;(H,6,7)
InChIKeyJWHPTHHAGIGKAU-UHFFFAOYSA-N
XLogP2.38
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-9-(cyclopropanecarbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzyl-9-(cyclopropanecarbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155860836) is N-benzyl-9-(cyclopropanecarbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzyl-9-(cyclopropanecarbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzyl-9-(cyclopropanecarbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid is CN1CC(C(=O)N(C)Cc2ccccc2)OC2(CCN(C(=O)C3CC3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzyl-9-(cyclopropanecarbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JWHPTHHAGIGKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3.C2HF3O2/c1-23-15-19(21(27)24(2)14-17-6-4-3-5-7-17)28-22(16-23)10-12-25(13-11-22)20(26)18-8-9-18;3-2(4,5)1(6)7/h3-7,18-19H,8-16H2,1-2H3;(H,6,7).
What are the key properties of N-benzyl-9-(cyclopropanecarbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid?
N-benzyl-9-(cyclopropanecarbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 499.53 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9-(cyclopropanecarbonyl)-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).