tert-butyl N-[(3S)-1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate

C25H26F3N5O4 — CID 25264153

About tert-butyl N-[(3S)-1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate (PubChem CID 25264153) has the molecular formula C25H26F3N5O4 and a molecular weight of 517.51 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 25264153
• Molecular Formula: C25H26F3N5O4
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.19
• IUPAC Name: tert-butyl N-[(3S)-1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)C1
• InChI: InChI=1S/C25H26F3N5O4/c1-24(2,3)37-23(35)31-17-11-12-33(14-17)18-10-9-16(13-29-18)30-21(34)19-20(25(26,27)28)36-22(32-19)15-7-5-4-6-8-15/h4-10,13,17H,11-12,14H2,1-3H3,(H,30,34)(H,31,35)/t17-/m0/s1
• InChIKey: YOUYIRKBLJKSOY-KRWDZBQOSA-N
• XLogP: 5.11
• TPSA: 109.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate (CID 25264153) is tert-butyl N-[(3S)-1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)C1.

What is the InChIKey of tert-butyl N-[(3S)-1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate?

The InChIKey is YOUYIRKBLJKSOY-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26F3N5O4/c1-24(2,3)37-23(35)31-17-11-12-33(14-17)18-10-9-16(13-29-18)30-21(34)19-20(25(26,27)28)36-22(32-19)15-7-5-4-6-8-15/h4-10,13,17H,11-12,14H2,1-3H3,(H,30,34)(H,31,35)/t17-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate has a molecular weight of 517.51 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 25264153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).