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

C23H29F3N4O4 — CID 162379793

IUPACtert-butyl N-[3-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(C[C@@H](O)c1cccnc1)C(=O)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H29F3N4O4/c1-22(2,3)34-21(33)28-10-5-11-30(15-18(31)17-6-4-9-27-14-17)20(32)12-16-7-8-19(29-13-16)23(24,25)26/h4,6-9,13-14,18,31H,5,10-12,15H2,1-3H3,(H,28,33)/t18-/m1/s1
InChIKeyVOJRBSVLAFLVFR-GOSISDBHSA-N
MW482.50 g/mol
LogP3.51
Rot. Bonds9

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

tert-butyl N-[3-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]propyl]carbamate (PubChem CID 162379793) has the molecular formula C23H29F3N4O4 and a molecular weight of 482.50 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]propyl]carbamate
PubChem CID162379793
Molecular FormulaC23H29F3N4O4
Molecular Weight482.50 g/mol
Exact Mass482.21
IUPAC Nametert-butyl N-[3-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(C[C@@H](O)c1cccnc1)C(=O)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H29F3N4O4/c1-22(2,3)34-21(33)28-10-5-11-30(15-18(31)17-6-4-9-27-14-17)20(32)12-16-7-8-19(29-13-16)23(24,25)26/h4,6-9,13-14,18,31H,5,10-12,15H2,1-3H3,(H,28,33)/t18-/m1/s1
InChIKeyVOJRBSVLAFLVFR-GOSISDBHSA-N
XLogP3.51
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-(oxetan-3-ylmethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 162379650
Preparation of N-[(2S)-2-Hydroxy-2-(3-Pyridyl)Ethyl]-N-Propyl-2-[6-(Trifluoromethyl)-3-Pyridyl]Acetamide
CID 162379661
tert-butyl N-[5-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]pentyl]carbamate
CID 162379665
N-[2-hydroxy-2-(4-methyl-3-pyridinyl)ethyl]-N-(oxetan-3-ylmethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 162379668
N-[2-hydroxy-2-(4-propan-2-yl-3-pyridinyl)ethyl]-N-(oxetan-3-ylmethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 162379679
N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-propyl-2-[5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 162379695
N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 162379713
tert-butyl N-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]ethyl]carbamate
CID 162379714
N-benzyl-N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 162379727
N-cyclobutyl-N-(2-hydroxy-2-pyridazin-3-ylethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 162379754
N-(2-hydroxy-2-pyridazin-3-ylethyl)-N-propyl-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 162379775
N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-(oxetan-3-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 162379778

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]propyl]carbamate (CID 162379793) is tert-butyl N-[3-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCN(C[C@@H](O)c1cccnc1)C(=O)Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of tert-butyl N-[3-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]propyl]carbamate?
The InChIKey is VOJRBSVLAFLVFR-GOSISDBHSA-N. The full InChI is InChI=1S/C23H29F3N4O4/c1-22(2,3)34-21(33)28-10-5-11-30(15-18(31)17-6-4-9-27-14-17)20(32)12-16-7-8-19(29-13-16)23(24,25)26/h4,6-9,13-14,18,31H,5,10-12,15H2,1-3H3,(H,28,33)/t18-/m1/s1.
What are the key properties of tert-butyl N-[3-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]propyl]carbamate?
tert-butyl N-[3-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]propyl]carbamate has a molecular weight of 482.50 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]propyl]carbamate is sourced from PubChem (CID 162379793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).