tert-butyl 4-[1-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-4-yl]piperidine-1-carboxylate

C30H39ClF3N5O3 — CID 167459869

IUPACtert-butyl 4-[1-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(c3cnn(C4(C(=O)Nc5ccc(C(F)(F)F)cc5Cl)CCC4)c3)CC2)CC1
InChIInChI=1S/C30H39ClF3N5O3/c1-28(2,3)42-27(41)38-15-9-21(10-16-38)20-7-13-37(14-8-20)23-18-35-39(19-23)29(11-4-12-29)26(40)36-25-6-5-22(17-24(25)31)30(32,33)34/h5-6,17-21H,4,7-16H2,1-3H3,(H,36,40)
InChIKeyXWCJDFQYZQFSPF-UHFFFAOYSA-N
MW610.12 g/mol
LogP6.94
Rot. Bonds5

About tert-butyl 4-[1-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 167459869) has the molecular formula C30H39ClF3N5O3 and a molecular weight of 610.12 g/mol. Its IUPAC name is tert-butyl 4-[1-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-4-yl]piperidine-1-carboxylate
PubChem CID167459869
Molecular FormulaC30H39ClF3N5O3
Molecular Weight610.12 g/mol
Exact Mass609.27
IUPAC Nametert-butyl 4-[1-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(c3cnn(C4(C(=O)Nc5ccc(C(F)(F)F)cc5Cl)CCC4)c3)CC2)CC1
InChIInChI=1S/C30H39ClF3N5O3/c1-28(2,3)42-27(41)38-15-9-21(10-16-38)20-7-13-37(14-8-20)23-18-35-39(19-23)29(11-4-12-29)26(40)36-25-6-5-22(17-24(25)31)30(32,33)34/h5-6,17-21H,4,7-16H2,1-3H3,(H,36,40)
InChIKeyXWCJDFQYZQFSPF-UHFFFAOYSA-N
XLogP6.94
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.12
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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 4-[[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]methyl]piperazine-1-carboxylate
CID 167459793
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
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
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
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-(4-piperidin-4-ylpyrazol-1-yl)cyclobutane-1-carboxamide
CID 167459924
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
tert-butyl 4-[1-[3-chloro-4-(1,3-thiazole-4-carbonylamino)phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178850
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
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
tert-butyl 4-[1-(3-chloro-5-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959231
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 169498216

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-4-yl]piperidine-1-carboxylate (CID 167459869) is tert-butyl 4-[1-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2CCN(c3cnn(C4(C(=O)Nc5ccc(C(F)(F)F)cc5Cl)CCC4)c3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is XWCJDFQYZQFSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClF3N5O3/c1-28(2,3)42-27(41)38-15-9-21(10-16-38)20-7-13-37(14-8-20)23-18-35-39(19-23)29(11-4-12-29)26(40)36-25-6-5-22(17-24(25)31)30(32,33)34/h5-6,17-21H,4,7-16H2,1-3H3,(H,36,40).
What are the key properties of tert-butyl 4-[1-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 610.12 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[1-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167459869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).