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

C27H31F3N6O2 — CID 71233385

IUPAC3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
SMILESNC(=O)c1cccc(-c2cnc(N[C@@H]3CCCC[C@H]3N[C@H]3CCCN(c4ccc(C(F)(F)F)nc4)C3)o2)c1
InChIInChI=1S/C27H31F3N6O2/c28-27(29,30)24-11-10-20(14-32-24)36-12-4-7-19(16-36)34-21-8-1-2-9-22(21)35-26-33-15-23(38-26)17-5-3-6-18(13-17)25(31)37/h3,5-6,10-11,13-15,19,21-22,34H,1-2,4,7-9,12,16H2,(H2,31,37)(H,33,35)/t19-,21+,22+/m0/s1
InChIKeyZZIHIRGREFUYKY-KSEOMHKRSA-N
MW528.58 g/mol
LogP4.84
Rot. Bonds7

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

3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide (PubChem CID 71233385) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is 3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide.

Molecular Properties

Compound Name3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
PubChem CID71233385
Molecular FormulaC27H31F3N6O2
Molecular Weight528.58 g/mol
Exact Mass528.25
IUPAC Name3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
SMILESNC(=O)c1cccc(-c2cnc(N[C@@H]3CCCC[C@H]3N[C@H]3CCCN(c4ccc(C(F)(F)F)nc4)C3)o2)c1
InChIInChI=1S/C27H31F3N6O2/c28-27(29,30)24-11-10-20(14-32-24)36-12-4-7-19(16-36)34-21-8-1-2-9-22(21)35-26-33-15-23(38-26)17-5-3-6-18(13-17)25(31)37/h3,5-6,10-11,13-15,19,21-22,34H,1-2,4,7-9,12,16H2,(H2,31,37)(H,33,35)/t19-,21+,22+/m0/s1
InChIKeyZZIHIRGREFUYKY-KSEOMHKRSA-N
XLogP4.84
TPSA109.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?
The IUPAC name of 3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide (CID 71233385) is 3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide.
What is the SMILES notation for 3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?
The canonical SMILES for 3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide is NC(=O)c1cccc(-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 3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?
The InChIKey is ZZIHIRGREFUYKY-KSEOMHKRSA-N. The full InChI is InChI=1S/C27H31F3N6O2/c28-27(29,30)24-11-10-20(14-32-24)36-12-4-7-19(16-36)34-21-8-1-2-9-22(21)35-26-33-15-23(38-26)17-5-3-6-18(13-17)25(31)37/h3,5-6,10-11,13-15,19,21-22,34H,1-2,4,7-9,12,16H2,(H2,31,37)(H,33,35)/t19-,21+,22+/m0/s1.
What are the key properties of 3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?
3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide has a molecular weight of 528.58 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1R,2R)-2-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide is sourced from PubChem (CID 71233385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).