benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C36H31F4N7O4 — CID 156701964

About benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 156701964) has the molecular formula C36H31F4N7O4 and a molecular weight of 701.68 g/mol. Its IUPAC name is benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 156701964
• Molecular Formula: C36H31F4N7O4
• Molecular Weight: 701.68 g/mol
• Exact Mass: 701.24
• IUPAC Name: benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: O=C(Nc1ccc(Oc2ncccc2-c2ccnc(N[C@H]3C[C@H](F)CN(C(=O)OCc4ccccc4)C3)n2)cc1)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C36H31F4N7O4/c37-25-19-28(21-47(20-25)35(49)50-22-23-6-2-1-3-7-23)43-33-42-17-15-31(46-33)30-10-5-16-41-32(30)51-29-13-11-26(12-14-29)44-34(48)45-27-9-4-8-24(18-27)36(38,39)40/h1-18,25,28H,19-22H2,(H,42,43,46)(H2,44,45,48)/t25-,28-/m0/s1
• InChIKey: ZVWVRRRQBMSKLI-LSYYVWMOSA-N
• XLogP: 8.15
• TPSA: 130.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.68
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 156701964) is benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is O=C(Nc1ccc(Oc2ncccc2-c2ccnc(N[C@H]3C[C@H](F)CN(C(=O)OCc4ccccc4)C3)n2)cc1)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is ZVWVRRRQBMSKLI-LSYYVWMOSA-N. The full InChI is InChI=1S/C36H31F4N7O4/c37-25-19-28(21-47(20-25)35(49)50-22-23-6-2-1-3-7-23)43-33-42-17-15-31(46-33)30-10-5-16-41-32(30)51-29-13-11-26(12-14-29)44-34(48)45-27-9-4-8-24(18-27)36(38,39)40/h1-18,25,28H,19-22H2,(H,42,43,46)(H2,44,45,48)/t25-,28-/m0/s1.

What are the key properties of benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 701.68 g/mol, XLogP of 8.15, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 156701964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).