2-[3-(3-chlorophenyl)-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-1-yl]acetic acid

C24H28ClF3N4O4 — CID 158179978

IUPAC2-[3-(3-chlorophenyl)-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-1-yl]acetic acid
SMILESCC(OC(=O)N1CCC2(CCCN2Cc2cn(CC(=O)O)nc2-c2cccc(Cl)c2)CC1)C(F)(F)F
InChIInChI=1S/C24H28ClF3N4O4/c1-16(24(26,27)28)36-22(35)30-10-7-23(8-11-30)6-3-9-31(23)13-18-14-32(15-20(33)34)29-21(18)17-4-2-5-19(25)12-17/h2,4-5,12,14,16H,3,6-11,13,15H2,1H3,(H,33,34)
InChIKeyIDRZLVPRIOAMNW-UHFFFAOYSA-N
MW528.96 g/mol
LogP4.81
Rot. Bonds6

About 2-[3-(3-chlorophenyl)-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-1-yl]acetic acid

2-[3-(3-chlorophenyl)-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-1-yl]acetic acid (PubChem CID 158179978) has the molecular formula C24H28ClF3N4O4 and a molecular weight of 528.96 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-1-yl]acetic acid
PubChem CID158179978
Molecular FormulaC24H28ClF3N4O4
Molecular Weight528.96 g/mol
Exact Mass528.18
IUPAC Name2-[3-(3-chlorophenyl)-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-1-yl]acetic acid
SMILESCC(OC(=O)N1CCC2(CCCN2Cc2cn(CC(=O)O)nc2-c2cccc(Cl)c2)CC1)C(F)(F)F
InChIInChI=1S/C24H28ClF3N4O4/c1-16(24(26,27)28)36-22(35)30-10-7-23(8-11-30)6-3-9-31(23)13-18-14-32(15-20(33)34)29-21(18)17-4-2-5-19(25)12-17/h2,4-5,12,14,16H,3,6-11,13,15H2,1H3,(H,33,34)
InChIKeyIDRZLVPRIOAMNW-UHFFFAOYSA-N
XLogP4.81
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.96
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-(3-chlorophenyl)-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-1-yl]acetic acid with MolForge

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Related Compounds

2-[2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]-2,8-diazaspiro[4.5]decan-8-yl]acetic acid
CID 163647945
1,1,1-trifluoropropan-2-yl 1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 159424516
4-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]butanoic acid
CID 157478503
1-[[5-chloro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 134524425
1,1,1-trifluoropropan-2-yl 1-(4-chlorobenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 161444092
1,1,1-trifluoropropan-2-yl 1-(4-chloro-1-methylpyrazole-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 157271213
1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 159827634
(2R)-1-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]piperidine-2-carboxylic acid
CID 164965545
1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 157339605
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-hydroxyethylamino)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 155120501
3-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid
CID 134536337
2-[5-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid
CID 152971278

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(3-chlorophenyl)-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-1-yl]acetic acid (CID 158179978) is 2-[3-(3-chlorophenyl)-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-chlorophenyl)-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(3-chlorophenyl)-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-1-yl]acetic acid is CC(OC(=O)N1CCC2(CCCN2Cc2cn(CC(=O)O)nc2-c2cccc(Cl)c2)CC1)C(F)(F)F.
What is the InChIKey of 2-[3-(3-chlorophenyl)-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-1-yl]acetic acid?
The InChIKey is IDRZLVPRIOAMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF3N4O4/c1-16(24(26,27)28)36-22(35)30-10-7-23(8-11-30)6-3-9-31(23)13-18-14-32(15-20(33)34)29-21(18)17-4-2-5-19(25)12-17/h2,4-5,12,14,16H,3,6-11,13,15H2,1H3,(H,33,34).
What are the key properties of 2-[3-(3-chlorophenyl)-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-1-yl]acetic acid?
2-[3-(3-chlorophenyl)-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-1-yl]acetic acid has a molecular weight of 528.96 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 158179978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).