[(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]-tert-butylcarbamic acid

C22H34BrF3N4O4S — CID 67144960

IUPAC[(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]-tert-butylcarbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CN(C(=O)O)C(C)(C)C)C(c1nccs1)N1CCC(C(F)(F)F)C(Br)C1
InChIInChI=1S/C22H34BrF3N4O4S/c1-20(2,3)30(19(32)33)12-15(28-18(31)34-21(4,5)6)16(17-27-8-10-35-17)29-9-7-13(14(23)11-29)22(24,25)26/h8,10,13-16H,7,9,11-12H2,1-6H3,(H,28,31)(H,32,33)/t13?,14?,15-,16?/m0/s1
InChIKeyIILXGSTXKGORMQ-UFFJXHMVSA-N
MW587.50 g/mol
LogP5.50
Rot. Bonds6

About [(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]-tert-butylcarbamic acid

[(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]-tert-butylcarbamic acid (PubChem CID 67144960) has the molecular formula C22H34BrF3N4O4S and a molecular weight of 587.50 g/mol. Its IUPAC name is [(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]-tert-butylcarbamic acid
PubChem CID67144960
Molecular FormulaC22H34BrF3N4O4S
Molecular Weight587.50 g/mol
Exact Mass586.14
IUPAC Name[(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]-tert-butylcarbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CN(C(=O)O)C(C)(C)C)C(c1nccs1)N1CCC(C(F)(F)F)C(Br)C1
InChIInChI=1S/C22H34BrF3N4O4S/c1-20(2,3)30(19(32)33)12-15(28-18(31)34-21(4,5)6)16(17-27-8-10-35-17)29-9-7-13(14(23)11-29)22(24,25)26/h8,10,13-16H,7,9,11-12H2,1-6H3,(H,28,31)(H,32,33)/t13?,14?,15-,16?/m0/s1
InChIKeyIILXGSTXKGORMQ-UFFJXHMVSA-N
XLogP5.50
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.50
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]carbamic acid
CID 67145469
tert-butyl N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-2-yl)ethyl]carbamate
CID 118297268
tert-butyl N-[(2S)-1-[(5-bromo-1,3-thiazol-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamate
CID 140570139
tert-Butyl ((1-(1-(thiazol-2-yl)ethyl)piperidin-4-yl)methyl)carbamate
CID 60137397
tert-Butyl ((1-(1-(thiazol-2-yl)ethyl)piperidin-3-yl)methyl)carbamate
CID 60137398
tert-Butyl 3-(((1-(thiazol-2-yl)ethyl)amino)methyl)piperidine-1-carboxylate
CID 66569585
tert-Butyl 4-(((1-(thiazol-2-yl)ethyl)amino)methyl)piperidine-1-carboxylate
CID 71633626
tert-butyl N-[[1-[(1S)-1-(1,3-thiazol-2-yl)ethyl]piperidin-4-yl]methyl]carbamate
CID 86329883
tert-butyl N-[[1-[(1R)-1-(1,3-thiazol-2-yl)ethyl]piperidin-4-yl]methyl]carbamate
CID 86329885
tert-butyl N-[[(3R)-1-[(1S)-1-(1,3-thiazol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate
CID 86329938
tert-butyl N-[[(3R)-1-[(1R)-1-(1,3-thiazol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate
CID 86329940
tert-butyl (3S)-3-[[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]piperidine-1-carboxylate
CID 86331279

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]-tert-butylcarbamic acid?
The IUPAC name of [(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]-tert-butylcarbamic acid (CID 67144960) is [(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]-tert-butylcarbamic acid?
The canonical SMILES for [(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]-tert-butylcarbamic acid is CC(C)(C)OC(=O)N[C@@H](CN(C(=O)O)C(C)(C)C)C(c1nccs1)N1CCC(C(F)(F)F)C(Br)C1.
What is the InChIKey of [(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]-tert-butylcarbamic acid?
The InChIKey is IILXGSTXKGORMQ-UFFJXHMVSA-N. The full InChI is InChI=1S/C22H34BrF3N4O4S/c1-20(2,3)30(19(32)33)12-15(28-18(31)34-21(4,5)6)16(17-27-8-10-35-17)29-9-7-13(14(23)11-29)22(24,25)26/h8,10,13-16H,7,9,11-12H2,1-6H3,(H,28,31)(H,32,33)/t13?,14?,15-,16?/m0/s1.
What are the key properties of [(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]-tert-butylcarbamic acid?
[(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]-tert-butylcarbamic acid has a molecular weight of 587.50 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[3-bromo-4-(trifluoromethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propyl]-tert-butylcarbamic acid is sourced from PubChem (CID 67144960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).