N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide

C30H36F3N5O2 — CID 58473020

IUPACN-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide
SMILESCC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(C[C@@H]1CNC[C@@H]1F)C(=O)C1CCCO1
InChIInChI=1S/C30H36F3N5O2/c1-30(2,3)26(37(18-20-15-34-16-24(20)33)29(39)25-10-7-13-40-25)28-35-27(22-14-21(31)11-12-23(22)32)36-38(28)17-19-8-5-4-6-9-19/h4-6,8-9,11-12,14,20,24-26,34H,7,10,13,15-18H2,1-3H3/t20-,24-,25?,26-/m0/s1
InChIKeyMGRYJUAGLKHQSX-PEPAYPKFSA-N
MW555.65 g/mol
LogP4.92
Rot. Bonds8

About N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide

N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide (PubChem CID 58473020) has the molecular formula C30H36F3N5O2 and a molecular weight of 555.65 g/mol. Its IUPAC name is N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide
PubChem CID58473020
Molecular FormulaC30H36F3N5O2
Molecular Weight555.65 g/mol
Exact Mass555.28
IUPAC NameN-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide
SMILESCC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(C[C@@H]1CNC[C@@H]1F)C(=O)C1CCCO1
InChIInChI=1S/C30H36F3N5O2/c1-30(2,3)26(37(18-20-15-34-16-24(20)33)29(39)25-10-7-13-40-25)28-35-27(22-14-21(31)11-12-23(22)32)36-38(28)17-19-8-5-4-6-9-19/h4-6,8-9,11-12,14,20,24-26,34H,7,10,13,15-18H2,1-3H3/t20-,24-,25?,26-/m0/s1
InChIKeyMGRYJUAGLKHQSX-PEPAYPKFSA-N
XLogP4.92
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide?
The IUPAC name of N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide (CID 58473020) is N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide is CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(C[C@@H]1CNC[C@@H]1F)C(=O)C1CCCO1.
What is the InChIKey of N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide?
The InChIKey is MGRYJUAGLKHQSX-PEPAYPKFSA-N. The full InChI is InChI=1S/C30H36F3N5O2/c1-30(2,3)26(37(18-20-15-34-16-24(20)33)29(39)25-10-7-13-40-25)28-35-27(22-14-21(31)11-12-23(22)32)36-38(28)17-19-8-5-4-6-9-19/h4-6,8-9,11-12,14,20,24-26,34H,7,10,13,15-18H2,1-3H3/t20-,24-,25?,26-/m0/s1.
What are the key properties of N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide?
N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide has a molecular weight of 555.65 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 58473020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).