methyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate

C28H33F3N6O3 — CID 71233391

About methyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate

methyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate (PubChem CID 71233391) has the molecular formula C28H33F3N6O3 and a molecular weight of 558.61 g/mol. Its IUPAC name is methyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate
• PubChem CID: 71233391
• Molecular Formula: C28H33F3N6O3
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.26
• IUPAC Name: methyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1cccc(-c2cnc(N[C@@H]3CCCC[C@H]3N[C@H]3CCCN(c4ccc(C(F)(F)F)nc4)C3)o2)c1
• InChI: InChI=1S/C28H33F3N6O3/c1-39-27(38)35-19-7-4-6-18(14-19)24-16-33-26(40-24)36-23-10-3-2-9-22(23)34-20-8-5-13-37(17-20)21-11-12-25(32-15-21)28(29,30)31/h4,6-7,11-12,14-16,20,22-23,34H,2-3,5,8-10,13,17H2,1H3,(H,33,36)(H,35,38)/t20-,22+,23+/m0/s1
• InChIKey: GGHQOMOKUSACLY-MDNUFGMLSA-N
• XLogP: 5.92
• TPSA: 104.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate?

The IUPAC name of methyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate (CID 71233391) is methyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate is COC(=O)Nc1cccc(-c2cnc(N[C@@H]3CCCC[C@H]3N[C@H]3CCCN(c4ccc(C(F)(F)F)nc4)C3)o2)c1.

What is the InChIKey of methyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate?

The InChIKey is GGHQOMOKUSACLY-MDNUFGMLSA-N. The full InChI is InChI=1S/C28H33F3N6O3/c1-39-27(38)35-19-7-4-6-18(14-19)24-16-33-26(40-24)36-23-10-3-2-9-22(23)34-20-8-5-13-37(17-20)21-11-12-25(32-15-21)28(29,30)31/h4,6-7,11-12,14-16,20,22-23,34H,2-3,5,8-10,13,17H2,1H3,(H,33,36)(H,35,38)/t20-,22+,23+/m0/s1.

What are the key properties of methyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate?

methyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate has a molecular weight of 558.61 g/mol, XLogP of 5.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 71233391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).