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

C28H31F3N8O — CID 71233149

IUPACtrans-(1R,2R)-2-N-[5-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
SMILESFC(F)(F)c1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3Nc3ncc(-c4cccc(-c5nn[nH]n5)c4)o3)C2)cc1
InChIInChI=1S/C28H31F3N8O/c29-28(30,31)20-10-12-22(13-11-20)39-14-4-7-21(17-39)33-23-8-1-2-9-24(23)34-27-32-16-25(40-27)18-5-3-6-19(15-18)26-35-37-38-36-26/h3,5-6,10-13,15-16,21,23-24,33H,1-2,4,7-9,14,17H2,(H,32,34)(H,35,36,37,38)/t21-,23+,24+/m0/s1
InChIKeyXVWDQPAEHIITBR-QPTUXGOLSA-N
MW552.61 g/mol
LogP5.52
Rot. Bonds7

About trans-(1R,2R)-2-N-[5-[3-(2H-tetrazol-5-yl)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-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine (PubChem CID 71233149) has the molecular formula C28H31F3N8O and a molecular weight of 552.61 g/mol. Its IUPAC name is trans-(1R,2R)-2-N-[5-[3-(2H-tetrazol-5-yl)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-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
PubChem CID71233149
Molecular FormulaC28H31F3N8O
Molecular Weight552.61 g/mol
Exact Mass552.26
IUPAC Nametrans-(1R,2R)-2-N-[5-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
SMILESFC(F)(F)c1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3Nc3ncc(-c4cccc(-c5nn[nH]n5)c4)o3)C2)cc1
InChIInChI=1S/C28H31F3N8O/c29-28(30,31)20-10-12-22(13-11-20)39-14-4-7-21(17-39)33-23-8-1-2-9-24(23)34-27-32-16-25(40-27)18-5-3-6-19(15-18)26-35-37-38-36-26/h3,5-6,10-13,15-16,21,23-24,33H,1-2,4,7-9,14,17H2,(H,32,34)(H,35,36,37,38)/t21-,23+,24+/m0/s1
InChIKeyXVWDQPAEHIITBR-QPTUXGOLSA-N
XLogP5.52
TPSA107.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.61
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-N-[5-[3-(2H-tetrazol-5-yl)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-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine (CID 71233149) is trans-(1R,2R)-2-N-[5-[3-(2H-tetrazol-5-yl)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-[3-(2H-tetrazol-5-yl)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-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine is FC(F)(F)c1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3Nc3ncc(-c4cccc(-c5nn[nH]n5)c4)o3)C2)cc1.
What is the InChIKey of trans-(1R,2R)-2-N-[5-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-2-yl]-1-N-[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?
The InChIKey is XVWDQPAEHIITBR-QPTUXGOLSA-N. The full InChI is InChI=1S/C28H31F3N8O/c29-28(30,31)20-10-12-22(13-11-20)39-14-4-7-21(17-39)33-23-8-1-2-9-24(23)34-27-32-16-25(40-27)18-5-3-6-19(15-18)26-35-37-38-36-26/h3,5-6,10-13,15-16,21,23-24,33H,1-2,4,7-9,14,17H2,(H,32,34)(H,35,36,37,38)/t21-,23+,24+/m0/s1.
What are the key properties of trans-(1R,2R)-2-N-[5-[3-(2H-tetrazol-5-yl)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-[3-(2H-tetrazol-5-yl)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 552.61 g/mol, XLogP of 5.52, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-N-[5-[3-(2H-tetrazol-5-yl)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 71233149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).