9-[3,5-bis(trifluoromethyl)benzoyl]-N-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxamide

C22H27F6N3O2 — CID 3233337

IUPAC9-[3,5-bis(trifluoromethyl)benzoyl]-N-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxamide
SMILESCC(C)NC(=O)N1CCC2(CC1)CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
InChIInChI=1S/C22H27F6N3O2/c1-14(2)29-19(33)31-9-5-20(6-10-31)3-7-30(8-4-20)18(32)15-11-16(21(23,24)25)13-17(12-15)22(26,27)28/h11-14H,3-10H2,1-2H3,(H,29,33)
InChIKeyNRLMIGRDOXVGJP-UHFFFAOYSA-N
MW479.47 g/mol
LogP5.16
Rot. Bonds2

About 9-[3,5-bis(trifluoromethyl)benzoyl]-N-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxamide

9-[3,5-bis(trifluoromethyl)benzoyl]-N-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxamide (PubChem CID 3233337) has the molecular formula C22H27F6N3O2 and a molecular weight of 479.47 g/mol. Its IUPAC name is 9-[3,5-bis(trifluoromethyl)benzoyl]-N-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxamide.

Molecular Properties

Compound Name9-[3,5-bis(trifluoromethyl)benzoyl]-N-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxamide
PubChem CID3233337
Molecular FormulaC22H27F6N3O2
Molecular Weight479.47 g/mol
Exact Mass479.20
IUPAC Name9-[3,5-bis(trifluoromethyl)benzoyl]-N-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxamide
SMILESCC(C)NC(=O)N1CCC2(CC1)CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
InChIInChI=1S/C22H27F6N3O2/c1-14(2)29-19(33)31-9-5-20(6-10-31)3-7-30(8-4-20)18(32)15-11-16(21(23,24)25)13-17(12-15)22(26,27)28/h11-14H,3-10H2,1-2H3,(H,29,33)
InChIKeyNRLMIGRDOXVGJP-UHFFFAOYSA-N
XLogP5.16
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.47
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)methanone
CID 3233715
(4,4-dimethylpiperidin-1-yl)-[3-iodo-5-(trifluoromethyl)phenyl]methanone
CID 172648501
[3,5-bis(trifluoromethyl)phenyl]-(4-tert-butylpiperazin-1-yl)methanone
CID 21061583
[3,5-bis(trifluoromethyl)phenyl]-[9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 3234615
[3,5-bis(trifluoromethyl)phenyl]-(2-pyridin-4-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 3235071
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 120805991
[3,5-bis(trifluoromethyl)phenyl]-(2-pyridin-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methanone
CID 3235148
(5R)-9-(3-fluorobenzoyl)-N-propan-2-yl-2,9-diazaspiro[4.5]decane-2-carboxamide
CID 3234584
1'-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758276
[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 46592446
[3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119594442
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-6-azaspiro[2.5]octane-6-carboxamide
CID 142832524

Frequently Asked Questions

What is the IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-N-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxamide?
The IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-N-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxamide (CID 3233337) is 9-[3,5-bis(trifluoromethyl)benzoyl]-N-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxamide.
What is the SMILES notation for 9-[3,5-bis(trifluoromethyl)benzoyl]-N-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxamide?
The canonical SMILES for 9-[3,5-bis(trifluoromethyl)benzoyl]-N-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxamide is CC(C)NC(=O)N1CCC2(CC1)CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2.
What is the InChIKey of 9-[3,5-bis(trifluoromethyl)benzoyl]-N-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxamide?
The InChIKey is NRLMIGRDOXVGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F6N3O2/c1-14(2)29-19(33)31-9-5-20(6-10-31)3-7-30(8-4-20)18(32)15-11-16(21(23,24)25)13-17(12-15)22(26,27)28/h11-14H,3-10H2,1-2H3,(H,29,33).
What are the key properties of 9-[3,5-bis(trifluoromethyl)benzoyl]-N-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxamide?
9-[3,5-bis(trifluoromethyl)benzoyl]-N-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxamide has a molecular weight of 479.47 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,5-bis(trifluoromethyl)benzoyl]-N-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxamide is sourced from PubChem (CID 3233337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).