N-(cyclopropylmethyl)-8-[3-fluoro-4-(trifluoromethyl)benzoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C20H21F4N3O3 — CID 91505224

IUPACN-(cyclopropylmethyl)-8-[3-fluoro-4-(trifluoromethyl)benzoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCC1CC1)C1=CC2(CCN(C(=O)c3ccc(C(F)(F)F)c(F)c3)CC2)ON1
InChIInChI=1S/C20H21F4N3O3/c21-15-9-13(3-4-14(15)20(22,23)24)18(29)27-7-5-19(6-8-27)10-16(26-30-19)17(28)25-11-12-1-2-12/h3-4,9-10,12,26H,1-2,5-8,11H2,(H,25,28)
InChIKeyIXTIFSOBBKMLQC-UHFFFAOYSA-N
MW427.40 g/mol
LogP2.76
Rot. Bonds4

About N-(cyclopropylmethyl)-8-[3-fluoro-4-(trifluoromethyl)benzoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

N-(cyclopropylmethyl)-8-[3-fluoro-4-(trifluoromethyl)benzoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91505224) has the molecular formula C20H21F4N3O3 and a molecular weight of 427.40 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-8-[3-fluoro-4-(trifluoromethyl)benzoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-8-[3-fluoro-4-(trifluoromethyl)benzoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID91505224
Molecular FormulaC20H21F4N3O3
Molecular Weight427.40 g/mol
Exact Mass427.15
IUPAC NameN-(cyclopropylmethyl)-8-[3-fluoro-4-(trifluoromethyl)benzoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCC1CC1)C1=CC2(CCN(C(=O)c3ccc(C(F)(F)F)c(F)c3)CC2)ON1
InChIInChI=1S/C20H21F4N3O3/c21-15-9-13(3-4-14(15)20(22,23)24)18(29)27-7-5-19(6-8-27)10-16(26-30-19)17(28)25-11-12-1-2-12/h3-4,9-10,12,26H,1-2,5-8,11H2,(H,25,28)
InChIKeyIXTIFSOBBKMLQC-UHFFFAOYSA-N
XLogP2.76
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(2-cyclopropyl-2,2-difluoroethyl)-2-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-2-phenylacetamide
CID 145994027
2-cyclopentyl-N-cyclopropyl-2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetamide
CID 46024341
2-cyclopentyl-N-cyclopropyl-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]acetamide
CID 46024339
2-cyclopentyl-N-cyclopropyl-2-[4-(3-fluorobenzoyl)piperazin-1-yl]acetamide
CID 46024346
2-cyclopentyl-N-[(3-fluorophenyl)methyl]-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]acetamide
CID 46024559
2-cyclopentyl-N-[(2-fluorophenyl)methyl]-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]acetamide
CID 46024646
2-cyclopentyl-N-prop-2-enyl-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]acetamide
CID 46153005
N1-cyclopropyl-N2-((1-(2-fluorobenzoyl)piperidin-4-yl)methyl)oxalamide
CID 49683995
N'-{[1-(2-fluorobenzoyl)piperidin-4-yl]methyl}-N-(2,2,2-trifluoroethyl)ethanediamide
CID 49755665
(2S)-2-cyclopentyl-N-(cyclopropylmethyl)-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]acetamide
CID 93210061
N-(cyclopropylmethyl)-8-[3-fluoro-4-(trifluoromethyl)benzoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 10202757
3-fluoro-N-[[1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]benzamide
CID 57993487

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-8-[3-fluoro-4-(trifluoromethyl)benzoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-8-[3-fluoro-4-(trifluoromethyl)benzoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91505224) is N-(cyclopropylmethyl)-8-[3-fluoro-4-(trifluoromethyl)benzoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-8-[3-fluoro-4-(trifluoromethyl)benzoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-8-[3-fluoro-4-(trifluoromethyl)benzoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is O=C(NCC1CC1)C1=CC2(CCN(C(=O)c3ccc(C(F)(F)F)c(F)c3)CC2)ON1.
What is the InChIKey of N-(cyclopropylmethyl)-8-[3-fluoro-4-(trifluoromethyl)benzoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is IXTIFSOBBKMLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O3/c21-15-9-13(3-4-14(15)20(22,23)24)18(29)27-7-5-19(6-8-27)10-16(26-30-19)17(28)25-11-12-1-2-12/h3-4,9-10,12,26H,1-2,5-8,11H2,(H,25,28).
What are the key properties of N-(cyclopropylmethyl)-8-[3-fluoro-4-(trifluoromethyl)benzoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
N-(cyclopropylmethyl)-8-[3-fluoro-4-(trifluoromethyl)benzoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 427.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-8-[3-fluoro-4-(trifluoromethyl)benzoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 91505224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).