tert-butyl N-[4-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butyl]carbamate

C24H31F3N4O4 — CID 168923920

IUPACtert-butyl N-[4-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCN(C[C@@H](O)c1cccnc1)C(=O)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H31F3N4O4/c1-23(2,3)35-22(34)29-11-4-5-12-31(16-19(32)18-7-6-10-28-15-18)21(33)13-17-8-9-20(30-14-17)24(25,26)27/h6-10,14-15,19,32H,4-5,11-13,16H2,1-3H3,(H,29,34)/t19-/m1/s1
InChIKeyZVBOGNPTUUVDEA-LJQANCHMSA-N
MW496.53 g/mol
LogP3.90
Rot. Bonds10

About tert-butyl N-[4-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butyl]carbamate

tert-butyl N-[4-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butyl]carbamate (PubChem CID 168923920) has the molecular formula C24H31F3N4O4 and a molecular weight of 496.53 g/mol. Its IUPAC name is tert-butyl N-[4-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butyl]carbamate
PubChem CID168923920
Molecular FormulaC24H31F3N4O4
Molecular Weight496.53 g/mol
Exact Mass496.23
IUPAC Nametert-butyl N-[4-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCN(C[C@@H](O)c1cccnc1)C(=O)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H31F3N4O4/c1-23(2,3)35-22(34)29-11-4-5-12-31(16-19(32)18-7-6-10-28-15-18)21(33)13-17-8-9-20(30-14-17)24(25,26)27/h6-10,14-15,19,32H,4-5,11-13,16H2,1-3H3,(H,29,34)/t19-/m1/s1
InChIKeyZVBOGNPTUUVDEA-LJQANCHMSA-N
XLogP3.90
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 53.90
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-[4-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butyl]carbamate (CID 168923920) is tert-butyl N-[4-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butyl]carbamate is CC(C)(C)OC(=O)NCCCCN(C[C@@H](O)c1cccnc1)C(=O)Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of tert-butyl N-[4-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butyl]carbamate?
The InChIKey is ZVBOGNPTUUVDEA-LJQANCHMSA-N. The full InChI is InChI=1S/C24H31F3N4O4/c1-23(2,3)35-22(34)29-11-4-5-12-31(16-19(32)18-7-6-10-28-15-18)21(33)13-17-8-9-20(30-14-17)24(25,26)27/h6-10,14-15,19,32H,4-5,11-13,16H2,1-3H3,(H,29,34)/t19-/m1/s1.
What are the key properties of tert-butyl N-[4-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butyl]carbamate?
tert-butyl N-[4-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butyl]carbamate has a molecular weight of 496.53 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]butyl]carbamate is sourced from PubChem (CID 168923920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).