1,1,1-trifluoropropan-2-yl 1-(4-chlorobenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate

C19H22ClF3N2O3 — CID 161444092

IUPAC1,1,1-trifluoropropan-2-yl 1-(4-chlorobenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(OC(=O)N1CCC2(CCCN2C(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C19H22ClF3N2O3/c1-13(19(21,22)23)28-17(27)24-11-8-18(9-12-24)7-2-10-25(18)16(26)14-3-5-15(20)6-4-14/h3-6,13H,2,7-12H2,1H3
InChIKeyGPGWZHLWVVJZRG-UHFFFAOYSA-N
MW418.84 g/mol
LogP4.50
Rot. Bonds2

About 1,1,1-trifluoropropan-2-yl 1-(4-chlorobenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate

1,1,1-trifluoropropan-2-yl 1-(4-chlorobenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 161444092) has the molecular formula C19H22ClF3N2O3 and a molecular weight of 418.84 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 1-(4-chlorobenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 1-(4-chlorobenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID161444092
Molecular FormulaC19H22ClF3N2O3
Molecular Weight418.84 g/mol
Exact Mass418.13
IUPAC Name1,1,1-trifluoropropan-2-yl 1-(4-chlorobenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(OC(=O)N1CCC2(CCCN2C(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C19H22ClF3N2O3/c1-13(19(21,22)23)28-17(27)24-11-8-18(9-12-24)7-2-10-25(18)16(26)14-3-5-15(20)6-4-14/h3-6,13H,2,7-12H2,1H3
InChIKeyGPGWZHLWVVJZRG-UHFFFAOYSA-N
XLogP4.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,1,1-trifluoropropan-2-yl 1-(4-chlorobenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1-trifluoropropan-2-yl 1-(1H-indole-5-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 159270992
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
1,1,1,3,3,3-hexafluoropropan-2-yl 1-acetyl-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 142538557
1,1,1-trifluoropropan-2-yl 1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 159424516
1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 157339605
4-(1-azaspiro[3.3]heptane-1-carbonyl)benzoic acid
CID 119186646
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
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
(4-chloro-3-fluorophenyl)-(1-methyl-1,9-diazaspiro[4.6]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid
CID 155867549
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
ethane;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2-cyclopropylpyrimidin-5-yl)cyclopropanecarbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 142538384

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 1-(4-chlorobenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 1-(4-chlorobenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 161444092) is 1,1,1-trifluoropropan-2-yl 1-(4-chlorobenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 1-(4-chlorobenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 1-(4-chlorobenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate is CC(OC(=O)N1CCC2(CCCN2C(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 1-(4-chlorobenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is GPGWZHLWVVJZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N2O3/c1-13(19(21,22)23)28-17(27)24-11-8-18(9-12-24)7-2-10-25(18)16(26)14-3-5-15(20)6-4-14/h3-6,13H,2,7-12H2,1H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 1-(4-chlorobenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
1,1,1-trifluoropropan-2-yl 1-(4-chlorobenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 418.84 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 1-(4-chlorobenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 161444092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).