tert-butyl N-[5-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]pentyl]carbamate

C25H33F3N4O4 — CID 162379665

IUPACtert-butyl N-[5-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCN(C[C@@H](O)c1cccnc1)C(=O)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C25H33F3N4O4/c1-24(2,3)36-23(35)30-12-5-4-6-13-32(17-20(33)19-8-7-11-29-16-19)22(34)14-18-9-10-21(31-15-18)25(26,27)28/h7-11,15-16,20,33H,4-6,12-14,17H2,1-3H3,(H,30,35)/t20-/m1/s1
InChIKeyNHJICWVFFJQLFR-HXUWFJFHSA-N
MW510.56 g/mol
LogP4.30
Rot. Bonds11

About tert-butyl N-[5-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]pentyl]carbamate

tert-butyl N-[5-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]pentyl]carbamate (PubChem CID 162379665) has the molecular formula C25H33F3N4O4 and a molecular weight of 510.56 g/mol. Its IUPAC name is tert-butyl N-[5-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]pentyl]carbamate
PubChem CID162379665
Molecular FormulaC25H33F3N4O4
Molecular Weight510.56 g/mol
Exact Mass510.25
IUPAC Nametert-butyl N-[5-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCN(C[C@@H](O)c1cccnc1)C(=O)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C25H33F3N4O4/c1-24(2,3)36-23(35)30-12-5-4-6-13-32(17-20(33)19-8-7-11-29-16-19)22(34)14-18-9-10-21(31-15-18)25(26,27)28/h7-11,15-16,20,33H,4-6,12-14,17H2,1-3H3,(H,30,35)/t20-/m1/s1
InChIKeyNHJICWVFFJQLFR-HXUWFJFHSA-N
XLogP4.30
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]pentyl]carbamate (CID 162379665) is tert-butyl N-[5-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]pentyl]carbamate is CC(C)(C)OC(=O)NCCCCCN(C[C@@H](O)c1cccnc1)C(=O)Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of tert-butyl N-[5-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]pentyl]carbamate?
The InChIKey is NHJICWVFFJQLFR-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H33F3N4O4/c1-24(2,3)36-23(35)30-12-5-4-6-13-32(17-20(33)19-8-7-11-29-16-19)22(34)14-18-9-10-21(31-15-18)25(26,27)28/h7-11,15-16,20,33H,4-6,12-14,17H2,1-3H3,(H,30,35)/t20-/m1/s1.
What are the key properties of tert-butyl N-[5-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]pentyl]carbamate?
tert-butyl N-[5-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]pentyl]carbamate has a molecular weight of 510.56 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]pentyl]carbamate is sourced from PubChem (CID 162379665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).