8-[3-[4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C25H28F3N5O2 — CID 146715051

IUPAC8-[3-[4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC(C)/N=C/C(=CN)c1ccc(-c2cncc(C(F)(F)F)c2N2CCC3(CC2)CNC(=O)O3)cc1
InChIInChI=1S/C25H28F3N5O2/c1-16(2)31-12-19(11-29)17-3-5-18(6-4-17)20-13-30-14-21(25(26,27)28)22(20)33-9-7-24(8-10-33)15-32-23(34)35-24/h3-6,11-14,16H,7-10,15,29H2,1-2H3,(H,32,34)/b19-11?,31-12+
InChIKeyCRVLUEBOIJSTJB-KXZPBZNYSA-N
MW487.53 g/mol
LogP4.62
Rot. Bonds5

About 8-[3-[4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[3-[4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 146715051) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is 8-[3-[4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[3-[4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID146715051
Molecular FormulaC25H28F3N5O2
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC Name8-[3-[4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC(C)/N=C/C(=CN)c1ccc(-c2cncc(C(F)(F)F)c2N2CCC3(CC2)CNC(=O)O3)cc1
InChIInChI=1S/C25H28F3N5O2/c1-16(2)31-12-19(11-29)17-3-5-18(6-4-17)20-13-30-14-21(25(26,27)28)22(20)33-9-7-24(8-10-33)15-32-23(34)35-24/h3-6,11-14,16H,7-10,15,29H2,1-2H3,(H,32,34)/b19-11?,31-12+
InChIKeyCRVLUEBOIJSTJB-KXZPBZNYSA-N
XLogP4.62
TPSA92.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 8-[3-[4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one with MolForge

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Launch Full Analysis

Related Compounds

N-[[(5S)-3-[3-fluoro-4-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23404000
8-[2-Amino-5-[4-(1-methylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)pyridin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 74222520
8-[3-[4-(1-Methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)pyridin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 118395100
8-[3-Fluoro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 118408040
Tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 56682377
tert-butyl N-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 56658782
Tert-butyl 4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 56665593
8-[3-[4-(1-Methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 127046978
tert-butyl N-[1-(5,6-difluoro-3-pyridinyl)-2-phenylethyl]carbamate
CID 154715089
3-Methyl-7-[4-(2-pyridinyl)benzyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
CID 56885426
tert-butyl-[1-({1-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methyl)piperidin-4-yl]carbamate
CID 11669010
N-[[3-[4-[4-[[(4-amino-3-pyridinyl)methylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22274070

Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[3-[4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 146715051) is 8-[3-[4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[3-[4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[3-[4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CC(C)/N=C/C(=CN)c1ccc(-c2cncc(C(F)(F)F)c2N2CCC3(CC2)CNC(=O)O3)cc1.
What is the InChIKey of 8-[3-[4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is CRVLUEBOIJSTJB-KXZPBZNYSA-N. The full InChI is InChI=1S/C25H28F3N5O2/c1-16(2)31-12-19(11-29)17-3-5-18(6-4-17)20-13-30-14-21(25(26,27)28)22(20)33-9-7-24(8-10-33)15-32-23(34)35-24/h3-6,11-14,16H,7-10,15,29H2,1-2H3,(H,32,34)/b19-11?,31-12+.
What are the key properties of 8-[3-[4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[3-[4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 487.53 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[4-(1-amino-3-propan-2-yliminoprop-1-en-2-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 146715051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).