4-[[2-(cyclopentylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid

C22H34F3N3O3 — CID 118742465

IUPAC4-[[2-(cyclopentylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CCCC2(CCN(CC3CCCC3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H33N3O.C2HF3O2/c1-16-19(17(2)24-21-16)13-22-10-5-8-20(14-22)9-11-23(15-20)12-18-6-3-4-7-18;3-2(4,5)1(6)7/h18H,3-15H2,1-2H3;(H,6,7)
InChIKeyRGNXUGCORPMDBU-UHFFFAOYSA-N
MW445.53 g/mol
LogP4.40
Rot. Bonds4

About 4-[[2-(cyclopentylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid

4-[[2-(cyclopentylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 118742465) has the molecular formula C22H34F3N3O3 and a molecular weight of 445.53 g/mol. Its IUPAC name is 4-[[2-(cyclopentylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[2-(cyclopentylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
PubChem CID118742465
Molecular FormulaC22H34F3N3O3
Molecular Weight445.53 g/mol
Exact Mass445.26
IUPAC Name4-[[2-(cyclopentylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CCCC2(CCN(CC3CCCC3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H33N3O.C2HF3O2/c1-16-19(17(2)24-21-16)13-22-10-5-8-20(14-22)9-11-23(15-20)12-18-6-3-4-7-18;3-2(4,5)1(6)7/h18H,3-15H2,1-2H3;(H,6,7)
InChIKeyRGNXUGCORPMDBU-UHFFFAOYSA-N
XLogP4.40
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dimethyl-1,2-oxazol-4-yl)-[(5S)-2-(2-methylpropyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 3233198
(3S*,4S*)-1-[(3,5-dimethyl-4-isoxazolyl)methyl]-4-isopropyl-3-pyrrolidinecarboxylic acid
CID 72917967
4-[[(3aS,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 97377666
Cyclopropyl-[9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 118738838
2-Cyclopropyl-1-[9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 118739672
4-[[2-(Cyclopentylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 118742466
2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-6-methyl-2,6-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 118742818
N-cyclopropyl-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118744022
4-[[(3aS,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 127021780
1-[8-(3,5-Dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentan-1-one
CID 5166608
3,5-Dimethyl-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,2-oxazole
CID 45794547
1-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708565

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclopentylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[2-(cyclopentylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid (CID 118742465) is 4-[[2-(cyclopentylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[2-(cyclopentylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[2-(cyclopentylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid is Cc1noc(C)c1CN1CCCC2(CCN(CC3CCCC3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[2-(cyclopentylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The InChIKey is RGNXUGCORPMDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O.C2HF3O2/c1-16-19(17(2)24-21-16)13-22-10-5-8-20(14-22)9-11-23(15-20)12-18-6-3-4-7-18;3-2(4,5)1(6)7/h18H,3-15H2,1-2H3;(H,6,7).
What are the key properties of 4-[[2-(cyclopentylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
4-[[2-(cyclopentylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 445.53 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyclopentylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).