tert-butyl N-[(1R)-1-(4-fluorophenyl)-2-[2-[(2S,3S)-2-methyl-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]piperidin-1-yl]-2-oxoethoxy]ethyl]carbamate

C33H38F4N4O5S — CID 177213729

IUPACtert-butyl N-[(1R)-1-(4-fluorophenyl)-2-[2-[(2S,3S)-2-methyl-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]piperidin-1-yl]-2-oxoethoxy]ethyl]carbamate
SMILESC[C@H]1[C@@H](C(=O)NCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)CCCN1C(=O)COC[C@H](NC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C33H38F4N4O5S/c1-20-25(30(43)38-16-28-39-27(19-47-28)22-7-11-23(12-8-22)33(35,36)37)6-5-15-41(20)29(42)18-45-17-26(21-9-13-24(34)14-10-21)40-31(44)46-32(2,3)4/h7-14,19-20,25-26H,5-6,15-18H2,1-4H3,(H,38,43)(H,40,44)/t20-,25-,26-/m0/s1
InChIKeyHCPKEFSQYCFNNM-XZZVZQAVSA-N
MW678.75 g/mol
LogP6.49
Rot. Bonds10

About tert-butyl N-[(1R)-1-(4-fluorophenyl)-2-[2-[(2S,3S)-2-methyl-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]piperidin-1-yl]-2-oxoethoxy]ethyl]carbamate

tert-butyl N-[(1R)-1-(4-fluorophenyl)-2-[2-[(2S,3S)-2-methyl-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]piperidin-1-yl]-2-oxoethoxy]ethyl]carbamate (PubChem CID 177213729) has the molecular formula C33H38F4N4O5S and a molecular weight of 678.75 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(4-fluorophenyl)-2-[2-[(2S,3S)-2-methyl-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]piperidin-1-yl]-2-oxoethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(4-fluorophenyl)-2-[2-[(2S,3S)-2-methyl-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]piperidin-1-yl]-2-oxoethoxy]ethyl]carbamate
PubChem CID177213729
Molecular FormulaC33H38F4N4O5S
Molecular Weight678.75 g/mol
Exact Mass678.25
IUPAC Nametert-butyl N-[(1R)-1-(4-fluorophenyl)-2-[2-[(2S,3S)-2-methyl-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]piperidin-1-yl]-2-oxoethoxy]ethyl]carbamate
SMILESC[C@H]1[C@@H](C(=O)NCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)CCCN1C(=O)COC[C@H](NC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C33H38F4N4O5S/c1-20-25(30(43)38-16-28-39-27(19-47-28)22-7-11-23(12-8-22)33(35,36)37)6-5-15-41(20)29(42)18-45-17-26(21-9-13-24(34)14-10-21)40-31(44)46-32(2,3)4/h7-14,19-20,25-26H,5-6,15-18H2,1-4H3,(H,38,43)(H,40,44)/t20-,25-,26-/m0/s1
InChIKeyHCPKEFSQYCFNNM-XZZVZQAVSA-N
XLogP6.49
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.75
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1R)-1-(4-fluorophenyl)-2-[2-[(2S,3S)-2-methyl-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]piperidin-1-yl]-2-oxoethoxy]ethyl]carbamate with MolForge

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Related Compounds

(2S,3S)-1-[2-(2-fluoroethoxy)acetyl]-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
CID 177213448
(2S,3S)-1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]acetyl]-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methylpiperidine-3-carboxamide
CID 177213878
(2S,3S)-2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
CID 177213683
1-[1-(2-aminoethyl)triazole-4-carbonyl]-2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
CID 177213647
(2S,3S)-1-(2-cyclobutyloxyacetyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
CID 177213892
(2R,3R)-1-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116580
(2S,3S)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide
CID 177213680
(2S,3S)-2-methyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
CID 177213534
N-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110393700
(2S,3S)-1-(1,3-benzoxazole-2-carbonyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
CID 177213456
1-(4-fluorobenzoyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-4-carboxamide
CID 55663679
1-[2-(4-fluorophenyl)acetyl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
CID 56586095

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(4-fluorophenyl)-2-[2-[(2S,3S)-2-methyl-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]piperidin-1-yl]-2-oxoethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(4-fluorophenyl)-2-[2-[(2S,3S)-2-methyl-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]piperidin-1-yl]-2-oxoethoxy]ethyl]carbamate (CID 177213729) is tert-butyl N-[(1R)-1-(4-fluorophenyl)-2-[2-[(2S,3S)-2-methyl-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]piperidin-1-yl]-2-oxoethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(4-fluorophenyl)-2-[2-[(2S,3S)-2-methyl-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]piperidin-1-yl]-2-oxoethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(4-fluorophenyl)-2-[2-[(2S,3S)-2-methyl-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]piperidin-1-yl]-2-oxoethoxy]ethyl]carbamate is C[C@H]1[C@@H](C(=O)NCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)CCCN1C(=O)COC[C@H](NC(=O)OC(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[(1R)-1-(4-fluorophenyl)-2-[2-[(2S,3S)-2-methyl-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]piperidin-1-yl]-2-oxoethoxy]ethyl]carbamate?
The InChIKey is HCPKEFSQYCFNNM-XZZVZQAVSA-N. The full InChI is InChI=1S/C33H38F4N4O5S/c1-20-25(30(43)38-16-28-39-27(19-47-28)22-7-11-23(12-8-22)33(35,36)37)6-5-15-41(20)29(42)18-45-17-26(21-9-13-24(34)14-10-21)40-31(44)46-32(2,3)4/h7-14,19-20,25-26H,5-6,15-18H2,1-4H3,(H,38,43)(H,40,44)/t20-,25-,26-/m0/s1.
What are the key properties of tert-butyl N-[(1R)-1-(4-fluorophenyl)-2-[2-[(2S,3S)-2-methyl-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]piperidin-1-yl]-2-oxoethoxy]ethyl]carbamate?
tert-butyl N-[(1R)-1-(4-fluorophenyl)-2-[2-[(2S,3S)-2-methyl-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]piperidin-1-yl]-2-oxoethoxy]ethyl]carbamate has a molecular weight of 678.75 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(4-fluorophenyl)-2-[2-[(2S,3S)-2-methyl-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]piperidin-1-yl]-2-oxoethoxy]ethyl]carbamate is sourced from PubChem (CID 177213729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).