1-[(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]-2-N-(5-phenyl-1,3-oxazol-2-yl)cyclohexane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)

C33H36F6N6O6 — CID 89389804

IUPAC1-[(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]-2-N-(5-phenyl-1,3-oxazol-2-yl)cyclohexane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nnc(-c2ccc(N3CCC[C@H](C4(N)CCCCC4Nc4ncc(-c5ccccc5)o4)C3)cc2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H34N6O2.2C2HF3O2/c1-20-33-34-27(36-20)22-12-14-24(15-13-22)35-17-7-10-23(19-35)29(30)16-6-5-11-26(29)32-28-31-18-25(37-28)21-8-3-2-4-9-21;2*3-2(4,5)1(6)7/h2-4,8-9,12-15,18,23,26H,5-7,10-11,16-17,19,30H2,1H3,(H,31,32);2*(H,6,7)/t23-,26?,29?;;/m0../s1
InChIKeyITQHWEHSMMGWBG-MBCMRMNESA-N
MW726.68 g/mol
LogP6.94
Rot. Bonds6

About 1-[(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]-2-N-(5-phenyl-1,3-oxazol-2-yl)cyclohexane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)

1-[(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]-2-N-(5-phenyl-1,3-oxazol-2-yl)cyclohexane-1,2-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 89389804) has the molecular formula C33H36F6N6O6 and a molecular weight of 726.68 g/mol. Its IUPAC name is 1-[(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]-2-N-(5-phenyl-1,3-oxazol-2-yl)cyclohexane-1,2-diamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]-2-N-(5-phenyl-1,3-oxazol-2-yl)cyclohexane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID89389804
Molecular FormulaC33H36F6N6O6
Molecular Weight726.68 g/mol
Exact Mass726.26
IUPAC Name1-[(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]-2-N-(5-phenyl-1,3-oxazol-2-yl)cyclohexane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nnc(-c2ccc(N3CCC[C@H](C4(N)CCCCC4Nc4ncc(-c5ccccc5)o4)C3)cc2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H34N6O2.2C2HF3O2/c1-20-33-34-27(36-20)22-12-14-24(15-13-22)35-17-7-10-23(19-35)29(30)16-6-5-11-26(29)32-28-31-18-25(37-28)21-8-3-2-4-9-21;2*3-2(4,5)1(6)7/h2-4,8-9,12-15,18,23,26H,5-7,10-11,16-17,19,30H2,1H3,(H,31,32);2*(H,6,7)/t23-,26?,29?;;/m0../s1
InChIKeyITQHWEHSMMGWBG-MBCMRMNESA-N
XLogP6.94
TPSA180.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.68
LogP ≤ 56.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]-2-N-(5-phenyl-1,3-oxazol-2-yl)cyclohexane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]-2-N-(5-phenyl-1,3-oxazol-2-yl)cyclohexane-1,2-diamine;bis(2,2,2-trifluoroacetic acid) (CID 89389804) is 1-[(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]-2-N-(5-phenyl-1,3-oxazol-2-yl)cyclohexane-1,2-diamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]-2-N-(5-phenyl-1,3-oxazol-2-yl)cyclohexane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]-2-N-(5-phenyl-1,3-oxazol-2-yl)cyclohexane-1,2-diamine;bis(2,2,2-trifluoroacetic acid) is Cc1nnc(-c2ccc(N3CCC[C@H](C4(N)CCCCC4Nc4ncc(-c5ccccc5)o4)C3)cc2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]-2-N-(5-phenyl-1,3-oxazol-2-yl)cyclohexane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ITQHWEHSMMGWBG-MBCMRMNESA-N. The full InChI is InChI=1S/C29H34N6O2.2C2HF3O2/c1-20-33-34-27(36-20)22-12-14-24(15-13-22)35-17-7-10-23(19-35)29(30)16-6-5-11-26(29)32-28-31-18-25(37-28)21-8-3-2-4-9-21;2*3-2(4,5)1(6)7/h2-4,8-9,12-15,18,23,26H,5-7,10-11,16-17,19,30H2,1H3,(H,31,32);2*(H,6,7)/t23-,26?,29?;;/m0../s1.
What are the key properties of 1-[(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]-2-N-(5-phenyl-1,3-oxazol-2-yl)cyclohexane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)?
1-[(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]-2-N-(5-phenyl-1,3-oxazol-2-yl)cyclohexane-1,2-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 726.68 g/mol, XLogP of 6.94, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperidin-3-yl]-2-N-(5-phenyl-1,3-oxazol-2-yl)cyclohexane-1,2-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 89389804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).