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

C30H36F3N5O3 — CID 53482933

IUPAC(2S)-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide
SMILESCOC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@@H]1CCCO1
InChIInChI=1S/C30H36F3N5O3/c1-30(2,40-3)26(37(18-20-15-34-16-24(20)33)29(39)25-10-7-13-41-25)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
InChIKeyVIKGZRVRPOFCNE-CGIBELHQSA-N
MW571.64 g/mol
LogP4.30
Rot. Bonds10

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

(2S)-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide (PubChem CID 53482933) has the molecular formula C30H36F3N5O3 and a molecular weight of 571.64 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide
PubChem CID53482933
Molecular FormulaC30H36F3N5O3
Molecular Weight571.64 g/mol
Exact Mass571.28
IUPAC Name(2S)-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide
SMILESCOC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@@H]1CCCO1
InChIInChI=1S/C30H36F3N5O3/c1-30(2,40-3)26(37(18-20-15-34-16-24(20)33)29(39)25-10-7-13-41-25)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
InChIKeyVIKGZRVRPOFCNE-CGIBELHQSA-N
XLogP4.30
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.64
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide (CID 53482933) is (2S)-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide is COC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@@H]1CCCO1.
What is the InChIKey of (2S)-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide?
The InChIKey is VIKGZRVRPOFCNE-CGIBELHQSA-N. The full InChI is InChI=1S/C30H36F3N5O3/c1-30(2,40-3)26(37(18-20-15-34-16-24(20)33)29(39)25-10-7-13-41-25)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 (2S)-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide?
(2S)-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide has a molecular weight of 571.64 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 53482933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).