tert-butyl 2-[[4-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-1-yl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate

C34H45ClF3N5O3 — CID 167460138

IUPACtert-butyl 2-[[4-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-1-yl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(CN1CCC(c3cnn(C4(C(=O)Nc5ccc(C(F)(F)F)cc5Cl)CCC4)c3)CC1)C2
InChIInChI=1S/C34H45ClF3N5O3/c1-31(2,3)46-30(45)42-15-11-32(12-16-42)18-23(19-32)21-41-13-7-24(8-14-41)25-20-39-43(22-25)33(9-4-10-33)29(44)40-28-6-5-26(17-27(28)35)34(36,37)38/h5-6,17,20,22-24H,4,7-16,18-19,21H2,1-3H3,(H,40,44)
InChIKeyUASYYPSUPKXDAK-UHFFFAOYSA-N
MW664.21 g/mol
LogP7.68
Rot. Bonds6

About tert-butyl 2-[[4-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-1-yl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[[4-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-1-yl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 167460138) has the molecular formula C34H45ClF3N5O3 and a molecular weight of 664.21 g/mol. Its IUPAC name is tert-butyl 2-[[4-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-1-yl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-1-yl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID167460138
Molecular FormulaC34H45ClF3N5O3
Molecular Weight664.21 g/mol
Exact Mass663.32
IUPAC Nametert-butyl 2-[[4-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-1-yl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(CN1CCC(c3cnn(C4(C(=O)Nc5ccc(C(F)(F)F)cc5Cl)CCC4)c3)CC1)C2
InChIInChI=1S/C34H45ClF3N5O3/c1-31(2,3)46-30(45)42-15-11-32(12-16-42)18-23(19-32)21-41-13-7-24(8-14-41)25-20-39-43(22-25)33(9-4-10-33)29(44)40-28-6-5-26(17-27(28)35)34(36,37)38/h5-6,17,20,22-24H,4,7-16,18-19,21H2,1-3H3,(H,40,44)
InChIKeyUASYYPSUPKXDAK-UHFFFAOYSA-N
XLogP7.68
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.21
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[4-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-1-yl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

1-[4-[1-(7-azaspiro[3.5]nonan-2-ylmethyl)piperidin-4-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 167460142
tert-butyl 4-[1-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 167459869
tert-butyl 4-[[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]methyl]piperazine-1-carboxylate
CID 167459793
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-(4-piperidin-4-ylpyrazol-1-yl)cyclobutane-1-carboxamide
CID 167459924
tert-butyl 2-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 174241316
tert-butyl 3-[[2-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methyl]azetidine-1-carboxylate
CID 167459808
1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 167459949
1-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 175834554
tert-butyl 4-[1-(1-ethoxycarbonylcyclobutyl)pyrazol-4-yl]piperidine-1-carboxylate
CID 167459825
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 169498216
tert-butyl 4-[3-bromo-5-[[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]amino]-1,2,4-triazole-1-carbonyl]-2,3-dimethyl-8-azaspiro[4.5]dec-3-ene-8-carboxylate
CID 176672328
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-(5-piperidin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)cyclobutane-1-carboxamide
CID 167459891

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-1-yl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-1-yl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 167460138) is tert-butyl 2-[[4-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-1-yl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-1-yl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-1-yl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(CN1CCC(c3cnn(C4(C(=O)Nc5ccc(C(F)(F)F)cc5Cl)CCC4)c3)CC1)C2.
What is the InChIKey of tert-butyl 2-[[4-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-1-yl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is UASYYPSUPKXDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45ClF3N5O3/c1-31(2,3)46-30(45)42-15-11-32(12-16-42)18-23(19-32)21-41-13-7-24(8-14-41)25-20-39-43(22-25)33(9-4-10-33)29(44)40-28-6-5-26(17-27(28)35)34(36,37)38/h5-6,17,20,22-24H,4,7-16,18-19,21H2,1-3H3,(H,40,44).
What are the key properties of tert-butyl 2-[[4-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-1-yl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[[4-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-1-yl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 664.21 g/mol, XLogP of 7.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-1-yl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 167460138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).