1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C22H29ClF3N3O2 — CID 157339605

IUPAC1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(OC(=O)N1CCC2(CC1)CN(Cc1ccc(Cl)cc1N1CCCC1)C2)C(F)(F)F
InChIInChI=1S/C22H29ClF3N3O2/c1-16(22(24,25)26)31-20(30)29-10-6-21(7-11-29)14-27(15-21)13-17-4-5-18(23)12-19(17)28-8-2-3-9-28/h4-5,12,16H,2-3,6-11,13-15H2,1H3
InChIKeyZYNZIOJOZALPSE-UHFFFAOYSA-N
MW459.94 g/mol
LogP4.93
Rot. Bonds4

About 1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 157339605) has the molecular formula C22H29ClF3N3O2 and a molecular weight of 459.94 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID157339605
Molecular FormulaC22H29ClF3N3O2
Molecular Weight459.94 g/mol
Exact Mass459.19
IUPAC Name1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(OC(=O)N1CCC2(CC1)CN(Cc1ccc(Cl)cc1N1CCCC1)C2)C(F)(F)F
InChIInChI=1S/C22H29ClF3N3O2/c1-16(22(24,25)26)31-20(30)29-10-6-21(7-11-29)14-27(15-21)13-17-4-5-18(23)12-19(17)28-8-2-3-9-28/h4-5,12,16H,2-3,6-11,13-15H2,1H3
InChIKeyZYNZIOJOZALPSE-UHFFFAOYSA-N
XLogP4.93
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 134412839
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-[2-(1-hydroxyethyl)-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methyl]piperazine-1-carboxylate
CID 166650548
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
1,1,1-trifluoropropan-2-yl 4-[[4-chloro-2-[(3S)-3-prop-2-ynoxypyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate
CID 122549670
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
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
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 2-[[1-(2-chlorophenyl)-3-ethylpyrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 160895754
1,1,1,3,3,3-hexafluoropropan-2-yl 8-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;1,1,1-trifluoropropan-2-yl 4-[[2-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 8-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 157341885
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 155070841
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chlorophenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(5-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 159322921
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 155921902

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 157339605) is 1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is CC(OC(=O)N1CCC2(CC1)CN(Cc1ccc(Cl)cc1N1CCCC1)C2)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is ZYNZIOJOZALPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClF3N3O2/c1-16(22(24,25)26)31-20(30)29-10-6-21(7-11-29)14-27(15-21)13-17-4-5-18(23)12-19(17)28-8-2-3-9-28/h4-5,12,16H,2-3,6-11,13-15H2,1H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 459.94 g/mol, XLogP of 4.93, 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-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 157339605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).