trans-(1R,2R)-2-N-[5-[2-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine

C28H30F6N4O2 — CID 89393996

IUPACtrans-(1R,2R)-2-N-[5-[2-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
SMILESFC(F)(F)Oc1ccccc1-c1cnc(N[C@@H]2CCCC[C@H]2N[C@H]2CCCN(c3ccc(C(F)(F)F)cc3)C2)o1
InChIInChI=1S/C28H30F6N4O2/c29-27(30,31)18-11-13-20(14-12-18)38-15-5-6-19(17-38)36-22-8-2-3-9-23(22)37-26-35-16-25(39-26)21-7-1-4-10-24(21)40-28(32,33)34/h1,4,7,10-14,16,19,22-23,36H,2-3,5-6,8-9,15,17H2,(H,35,37)/t19-,22+,23+/m0/s1
InChIKeyUBRATRHNOXWTID-WWPVKYPJSA-N
MW568.56 g/mol
LogP7.24
Rot. Bonds7

About trans-(1R,2R)-2-N-[5-[2-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine

trans-(1R,2R)-2-N-[5-[2-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine (PubChem CID 89393996) has the molecular formula C28H30F6N4O2 and a molecular weight of 568.56 g/mol. Its IUPAC name is trans-(1R,2R)-2-N-[5-[2-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-2-N-[5-[2-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
PubChem CID89393996
Molecular FormulaC28H30F6N4O2
Molecular Weight568.56 g/mol
Exact Mass568.23
IUPAC Nametrans-(1R,2R)-2-N-[5-[2-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
SMILESFC(F)(F)Oc1ccccc1-c1cnc(N[C@@H]2CCCC[C@H]2N[C@H]2CCCN(c3ccc(C(F)(F)F)cc3)C2)o1
InChIInChI=1S/C28H30F6N4O2/c29-27(30,31)18-11-13-20(14-12-18)38-15-5-6-19(17-38)36-22-8-2-3-9-23(22)37-26-35-16-25(39-26)21-7-1-4-10-24(21)40-28(32,33)34/h1,4,7,10-14,16,19,22-23,36H,2-3,5-6,8-9,15,17H2,(H,35,37)/t19-,22+,23+/m0/s1
InChIKeyUBRATRHNOXWTID-WWPVKYPJSA-N
XLogP7.24
TPSA62.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.56
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1R,2R)-2-N-[5-[2-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-N-[5-[2-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-2-N-[5-[2-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine (CID 89393996) is trans-(1R,2R)-2-N-[5-[2-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-2-N-[5-[2-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-2-N-[5-[2-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine is FC(F)(F)Oc1ccccc1-c1cnc(N[C@@H]2CCCC[C@H]2N[C@H]2CCCN(c3ccc(C(F)(F)F)cc3)C2)o1.
What is the InChIKey of trans-(1R,2R)-2-N-[5-[2-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?
The InChIKey is UBRATRHNOXWTID-WWPVKYPJSA-N. The full InChI is InChI=1S/C28H30F6N4O2/c29-27(30,31)18-11-13-20(14-12-18)38-15-5-6-19(17-38)36-22-8-2-3-9-23(22)37-26-35-16-25(39-26)21-7-1-4-10-24(21)40-28(32,33)34/h1,4,7,10-14,16,19,22-23,36H,2-3,5-6,8-9,15,17H2,(H,35,37)/t19-,22+,23+/m0/s1.
What are the key properties of trans-(1R,2R)-2-N-[5-[2-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?
trans-(1R,2R)-2-N-[5-[2-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine has a molecular weight of 568.56 g/mol, XLogP of 7.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-N-[5-[2-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine is sourced from PubChem (CID 89393996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).