2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazole-5-carboxylic acid

C22H27F3N4O3 — CID 123200185

IUPAC2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N[C@@H]2CCCC[C@H]2N[C@H]2CCCN(c3ccc(C(F)(F)F)cc3)C2)o1
InChIInChI=1S/C22H27F3N4O3/c23-22(24,25)14-7-9-16(10-8-14)29-11-3-4-15(13-29)27-17-5-1-2-6-18(17)28-21-26-12-19(32-21)20(30)31/h7-10,12,15,17-18,27H,1-6,11,13H2,(H,26,28)(H,30,31)/t15-,17+,18+/m0/s1
InChIKeyCDFZVMZCCMRPEQ-CGTJXYLNSA-N
MW452.48 g/mol
LogP4.37
Rot. Bonds6

About 2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazole-5-carboxylic acid

2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazole-5-carboxylic acid (PubChem CID 123200185) has the molecular formula C22H27F3N4O3 and a molecular weight of 452.48 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazole-5-carboxylic acid
PubChem CID123200185
Molecular FormulaC22H27F3N4O3
Molecular Weight452.48 g/mol
Exact Mass452.20
IUPAC Name2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N[C@@H]2CCCC[C@H]2N[C@H]2CCCN(c3ccc(C(F)(F)F)cc3)C2)o1
InChIInChI=1S/C22H27F3N4O3/c23-22(24,25)14-7-9-16(10-8-14)29-11-3-4-15(13-29)27-17-5-1-2-6-18(17)28-21-26-12-19(32-21)20(30)31/h7-10,12,15,17-18,27H,1-6,11,13H2,(H,26,28)(H,30,31)/t15-,17+,18+/m0/s1
InChIKeyCDFZVMZCCMRPEQ-CGTJXYLNSA-N
XLogP4.37
TPSA90.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazole-5-carboxylic acid (CID 123200185) is 2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazole-5-carboxylic acid is O=C(O)c1cnc(N[C@@H]2CCCC[C@H]2N[C@H]2CCCN(c3ccc(C(F)(F)F)cc3)C2)o1.
What is the InChIKey of 2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazole-5-carboxylic acid?
The InChIKey is CDFZVMZCCMRPEQ-CGTJXYLNSA-N. The full InChI is InChI=1S/C22H27F3N4O3/c23-22(24,25)14-7-9-16(10-8-14)29-11-3-4-15(13-29)27-17-5-1-2-6-18(17)28-21-26-12-19(32-21)20(30)31/h7-10,12,15,17-18,27H,1-6,11,13H2,(H,26,28)(H,30,31)/t15-,17+,18+/m0/s1.
What are the key properties of 2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazole-5-carboxylic acid?
2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazole-5-carboxylic acid has a molecular weight of 452.48 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 123200185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).