1,1,1-trifluoropropan-2-yl 2-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C23H29F6N3O2 — CID 157096185

IUPAC1,1,1-trifluoropropan-2-yl 2-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(OC(=O)N1CCC2(CC1)CN(Cc1cc(N3CCCC3)cc(C(F)(F)F)c1)C2)C(F)(F)F
InChIInChI=1S/C23H29F6N3O2/c1-16(22(24,25)26)34-20(33)32-8-4-21(5-9-32)14-30(15-21)13-17-10-18(23(27,28)29)12-19(11-17)31-6-2-3-7-31/h10-12,16H,2-9,13-15H2,1H3
InChIKeyCLZNBRIUZNHOPQ-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.29
Rot. Bonds4

About 1,1,1-trifluoropropan-2-yl 2-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

1,1,1-trifluoropropan-2-yl 2-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 157096185) has the molecular formula C23H29F6N3O2 and a molecular weight of 493.49 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 2-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 2-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID157096185
Molecular FormulaC23H29F6N3O2
Molecular Weight493.49 g/mol
Exact Mass493.22
IUPAC Name1,1,1-trifluoropropan-2-yl 2-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(OC(=O)N1CCC2(CC1)CN(Cc1cc(N3CCCC3)cc(C(F)(F)F)c1)C2)C(F)(F)F
InChIInChI=1S/C23H29F6N3O2/c1-16(22(24,25)26)34-20(33)32-8-4-21(5-9-32)14-30(15-21)13-17-10-18(23(27,28)29)12-19(11-17)31-6-2-3-7-31/h10-12,16H,2-9,13-15H2,1H3
InChIKeyCLZNBRIUZNHOPQ-UHFFFAOYSA-N
XLogP5.29
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-trifluoropropan-2-yl 5-[[3-chloro-5-(2-ethyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,5-diazaspiro[3.4]octane-2-carboxylate
CID 160987142
(3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 122530003
1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 145401342
2-[(3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-3-yl]prop-2-enoic acid
CID 134365462
1-[2-(trifluoromethyl)-5-[[2-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]piperidine-4-carboxylic acid
CID 157258141
bis(carbon dioxide);1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1-[[3-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 160663634
1,1,1-trifluoropropan-2-yl 2-[[2-chloro-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 159551341
carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-methyl-3-piperidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 161467741
1,1,1-trifluoropropan-2-yl 4-[[2-(8-methylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 158173988
(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 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 134412839

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 2-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 2-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 157096185) is 1,1,1-trifluoropropan-2-yl 2-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 2-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 2-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is CC(OC(=O)N1CCC2(CC1)CN(Cc1cc(N3CCCC3)cc(C(F)(F)F)c1)C2)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 2-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is CLZNBRIUZNHOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F6N3O2/c1-16(22(24,25)26)34-20(33)32-8-4-21(5-9-32)14-30(15-21)13-17-10-18(23(27,28)29)12-19(11-17)31-6-2-3-7-31/h10-12,16H,2-9,13-15H2,1H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 2-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
1,1,1-trifluoropropan-2-yl 2-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 493.49 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 2-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 157096185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).