(2S)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methylidene]piperidin-1-yl]quinolin-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole

C29H26F3N5O5 — CID 67274255

IUPAC(2S)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methylidene]piperidin-1-yl]quinolin-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@@]1(COc2ccc3nc(N4CCC(=Cc5ccc(OC(F)(F)F)cc5)CC4)ccc3c2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C29H26F3N5O5/c1-28(17-36-16-26(37(38)39)34-27(36)42-28)18-40-23-7-8-24-21(15-23)4-9-25(33-24)35-12-10-20(11-13-35)14-19-2-5-22(6-3-19)41-29(30,31)32/h2-9,14-16H,10-13,17-18H2,1H3/t28-/m0/s1
InChIKeyKGNGJXKCDSSZML-NDEPHWFRSA-N
MW581.55 g/mol
LogP6.15
Rot. Bonds7

About (2S)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methylidene]piperidin-1-yl]quinolin-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole

(2S)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methylidene]piperidin-1-yl]quinolin-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 67274255) has the molecular formula C29H26F3N5O5 and a molecular weight of 581.55 g/mol. Its IUPAC name is (2S)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methylidene]piperidin-1-yl]quinolin-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name(2S)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methylidene]piperidin-1-yl]quinolin-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
PubChem CID67274255
Molecular FormulaC29H26F3N5O5
Molecular Weight581.55 g/mol
Exact Mass581.19
IUPAC Name(2S)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methylidene]piperidin-1-yl]quinolin-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@@]1(COc2ccc3nc(N4CCC(=Cc5ccc(OC(F)(F)F)cc5)CC4)ccc3c2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C29H26F3N5O5/c1-28(17-36-16-26(37(38)39)34-27(36)42-28)18-40-23-7-8-24-21(15-23)4-9-25(33-24)35-12-10-20(11-13-35)14-19-2-5-22(6-3-19)41-29(30,31)32/h2-9,14-16H,10-13,17-18H2,1H3/t28-/m0/s1
InChIKeyKGNGJXKCDSSZML-NDEPHWFRSA-N
XLogP6.15
TPSA104.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.55
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methylidene]piperidin-1-yl]quinolin-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole?
The IUPAC name of (2S)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methylidene]piperidin-1-yl]quinolin-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole (CID 67274255) is (2S)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methylidene]piperidin-1-yl]quinolin-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for (2S)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methylidene]piperidin-1-yl]quinolin-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for (2S)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methylidene]piperidin-1-yl]quinolin-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole is C[C@@]1(COc2ccc3nc(N4CCC(=Cc5ccc(OC(F)(F)F)cc5)CC4)ccc3c2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of (2S)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methylidene]piperidin-1-yl]quinolin-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole?
The InChIKey is KGNGJXKCDSSZML-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H26F3N5O5/c1-28(17-36-16-26(37(38)39)34-27(36)42-28)18-40-23-7-8-24-21(15-23)4-9-25(33-24)35-12-10-20(11-13-35)14-19-2-5-22(6-3-19)41-29(30,31)32/h2-9,14-16H,10-13,17-18H2,1H3/t28-/m0/s1.
What are the key properties of (2S)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methylidene]piperidin-1-yl]quinolin-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole?
(2S)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methylidene]piperidin-1-yl]quinolin-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 581.55 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methylidene]piperidin-1-yl]quinolin-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 67274255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).