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

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 Name	tert-butyl N-[5-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]pentyl]carbamate
PubChem CID	162379665
Molecular Formula	C25H33F3N4O4
Molecular Weight	510.56 g/mol
Exact Mass	510.25
IUPAC Name	tert-butyl N-[5-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]pentyl]carbamate
SMILES	CC(C)(C)OC(=O)NCCCCCN(C[C@@H](O)c1cccnc1)C(=O)Cc1ccc(C(F)(F)F)nc1
InChI	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
InChIKey	NHJICWVFFJQLFR-HXUWFJFHSA-N
XLogP	4.30
TPSA	104.65 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

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).