5-[3-[[(1S)-1-[4-(2-hydroxyethylamino)cyclohexyl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one

C19H25F3N4O3 — CID 156761221

IUPAC5-[3-[[(1S)-1-[4-(2-hydroxyethylamino)cyclohexyl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESC[C@H](Nc1cc(-c2n[nH]c(=O)o2)ccc1C(F)(F)F)C1CCC(NCCO)CC1
InChIInChI=1S/C19H25F3N4O3/c1-11(12-2-5-14(6-3-12)23-8-9-27)24-16-10-13(17-25-26-18(28)29-17)4-7-15(16)19(20,21)22/h4,7,10-12,14,23-24,27H,2-3,5-6,8-9H2,1H3,(H,26,28)/t11-,12?,14?/m0/s1
InChIKeyXXCBMLNNEUEBAZ-DCBWTQNWSA-N
MW414.43 g/mol
LogP2.99
Rot. Bonds7

About 5-[3-[[(1S)-1-[4-(2-hydroxyethylamino)cyclohexyl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one

5-[3-[[(1S)-1-[4-(2-hydroxyethylamino)cyclohexyl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 156761221) has the molecular formula C19H25F3N4O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is 5-[3-[[(1S)-1-[4-(2-hydroxyethylamino)cyclohexyl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[3-[[(1S)-1-[4-(2-hydroxyethylamino)cyclohexyl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID156761221
Molecular FormulaC19H25F3N4O3
Molecular Weight414.43 g/mol
Exact Mass414.19
IUPAC Name5-[3-[[(1S)-1-[4-(2-hydroxyethylamino)cyclohexyl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESC[C@H](Nc1cc(-c2n[nH]c(=O)o2)ccc1C(F)(F)F)C1CCC(NCCO)CC1
InChIInChI=1S/C19H25F3N4O3/c1-11(12-2-5-14(6-3-12)23-8-9-27)24-16-10-13(17-25-26-18(28)29-17)4-7-15(16)19(20,21)22/h4,7,10-12,14,23-24,27H,2-3,5-6,8-9H2,1H3,(H,26,28)/t11-,12?,14?/m0/s1
InChIKeyXXCBMLNNEUEBAZ-DCBWTQNWSA-N
XLogP2.99
TPSA103.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(1S)-1-[4-(2-hydroxyethylamino)cyclohexyl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[3-[[(1S)-1-[4-(2-hydroxyethylamino)cyclohexyl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (CID 156761221) is 5-[3-[[(1S)-1-[4-(2-hydroxyethylamino)cyclohexyl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[3-[[(1S)-1-[4-(2-hydroxyethylamino)cyclohexyl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[3-[[(1S)-1-[4-(2-hydroxyethylamino)cyclohexyl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is C[C@H](Nc1cc(-c2n[nH]c(=O)o2)ccc1C(F)(F)F)C1CCC(NCCO)CC1.
What is the InChIKey of 5-[3-[[(1S)-1-[4-(2-hydroxyethylamino)cyclohexyl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is XXCBMLNNEUEBAZ-DCBWTQNWSA-N. The full InChI is InChI=1S/C19H25F3N4O3/c1-11(12-2-5-14(6-3-12)23-8-9-27)24-16-10-13(17-25-26-18(28)29-17)4-7-15(16)19(20,21)22/h4,7,10-12,14,23-24,27H,2-3,5-6,8-9H2,1H3,(H,26,28)/t11-,12?,14?/m0/s1.
What are the key properties of 5-[3-[[(1S)-1-[4-(2-hydroxyethylamino)cyclohexyl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
5-[3-[[(1S)-1-[4-(2-hydroxyethylamino)cyclohexyl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 414.43 g/mol, XLogP of 2.99, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(1S)-1-[4-(2-hydroxyethylamino)cyclohexyl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 156761221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).