tert-butyl N-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]ethyl]carbamate

C22H27F3N4O4 — CID 162379714

IUPACtert-butyl N-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(C[C@@H](O)c1cccnc1)C(=O)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H27F3N4O4/c1-21(2,3)33-20(32)27-9-10-29(14-17(30)16-5-4-8-26-13-16)19(31)11-15-6-7-18(28-12-15)22(23,24)25/h4-8,12-13,17,30H,9-11,14H2,1-3H3,(H,27,32)/t17-/m1/s1
InChIKeyFATFLBBFPFBMGT-QGZVFWFLSA-N
MW468.48 g/mol
LogP3.12
Rot. Bonds8

About tert-butyl N-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]ethyl]carbamate

tert-butyl N-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]ethyl]carbamate (PubChem CID 162379714) has the molecular formula C22H27F3N4O4 and a molecular weight of 468.48 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]ethyl]carbamate
PubChem CID162379714
Molecular FormulaC22H27F3N4O4
Molecular Weight468.48 g/mol
Exact Mass468.20
IUPAC Nametert-butyl N-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(C[C@@H](O)c1cccnc1)C(=O)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H27F3N4O4/c1-21(2,3)33-20(32)27-9-10-29(14-17(30)16-5-4-8-26-13-16)19(31)11-15-6-7-18(28-12-15)22(23,24)25/h4-8,12-13,17,30H,9-11,14H2,1-3H3,(H,27,32)/t17-/m1/s1
InChIKeyFATFLBBFPFBMGT-QGZVFWFLSA-N
XLogP3.12
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]ethyl]carbamate with MolForge

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Related Compounds

N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-(oxetan-3-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 162379778
tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate
CID 164578067
N-(2-hydroxy-2-pyridazin-3-ylethyl)-N-propyl-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 162379775
N-[2-hydroxy-2-(4-propan-2-yl-3-pyridinyl)ethyl]-N-propyl-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 168923909
N-(2-hydroxy-2-pyridin-3-ylethyl)-N-propyl-1-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxamide
CID 168923951
N-(2-hydroxy-2-pyridin-3-ylethyl)-2-[2-(1-methylcyclopropyl)pyrimidin-5-yl]-N-propylacetamide
CID 168923813
tert-butyl N-[3-hydroxy-3-[3-(2-pyridin-3-ylethynyl)phenyl]propyl]carbamate
CID 140653254
tert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate
CID 137356809
tert-butyl N-[2-[4-(2-chlorophenyl)phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate
CID 151652416
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetate
CID 26601141
tert-butyl N-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate
CID 169467876
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
CID 125452807

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]ethyl]carbamate (CID 162379714) is tert-butyl N-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(C[C@@H](O)c1cccnc1)C(=O)Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of tert-butyl N-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]ethyl]carbamate?
The InChIKey is FATFLBBFPFBMGT-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27F3N4O4/c1-21(2,3)33-20(32)27-9-10-29(14-17(30)16-5-4-8-26-13-16)19(31)11-15-6-7-18(28-12-15)22(23,24)25/h4-8,12-13,17,30H,9-11,14H2,1-3H3,(H,27,32)/t17-/m1/s1.
What are the key properties of tert-butyl N-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]ethyl]carbamate has a molecular weight of 468.48 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]ethyl]carbamate is sourced from PubChem (CID 162379714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).