4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide

C34H31F6N7O8 — CID 87333820

IUPAC4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
SMILESC[C@]1(COc2ccc(N(C(=O)Nc3ccc(OC(F)(F)F)cc3)C3CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C34H31F6N7O8/c1-32(19-45-18-28(47(50)51)43-31(45)55-32)20-52-25-12-6-23(7-13-25)46(30(49)42-22-4-10-27(11-5-22)54-34(38,39)40)24-14-16-44(17-15-24)29(48)41-21-2-8-26(9-3-21)53-33(35,36)37/h2-13,18,24H,14-17,19-20H2,1H3,(H,41,48)(H,42,49)/t32-/m1/s1
InChIKeyMQSWEDNHTZGJIW-JGCGQSQUSA-N
MW779.65 g/mol
LogP7.55
Rot. Bonds10

About 4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide

4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide (PubChem CID 87333820) has the molecular formula C34H31F6N7O8 and a molecular weight of 779.65 g/mol. Its IUPAC name is 4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
PubChem CID87333820
Molecular FormulaC34H31F6N7O8
Molecular Weight779.65 g/mol
Exact Mass779.21
IUPAC Name4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
SMILESC[C@]1(COc2ccc(N(C(=O)Nc3ccc(OC(F)(F)F)cc3)C3CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C34H31F6N7O8/c1-32(19-45-18-28(47(50)51)43-31(45)55-32)20-52-25-12-6-23(7-13-25)46(30(49)42-22-4-10-27(11-5-22)54-34(38,39)40)24-14-16-44(17-15-24)29(48)41-21-2-8-26(9-3-21)53-33(35,36)37/h2-13,18,24H,14-17,19-20H2,1H3,(H,41,48)(H,42,49)/t32-/m1/s1
InChIKeyMQSWEDNHTZGJIW-JGCGQSQUSA-N
XLogP7.55
TPSA162.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.65
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide with MolForge

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Related Compounds

1-(4-tert-butylphenyl)-3-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]urea
CID 127040774
2-methyl-6-nitro-2-[[4-[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 67274918
2-methyl-6-nitro-2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 50913333
(2R)-2-methyl-6-nitro-2-[[4-[[4-[2-[4-(trifluoromethoxy)phenoxy]ethoxy]piperidin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 53469646
N-methyl-N-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]piperidin-4-amine
CID 69480892
2-methyl-6-nitro-2-[[4-(trifluoromethoxy)phenyl]methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 50913481
(2R)-2-methyl-6-nitro-2-[[4-[1-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 69480874
N-(4-chlorophenyl)-N-methyl-1-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperidin-4-amine
CID 67274245
2-methyl-6-nitro-2-[[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 10094880
(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
(2S)-2-methyl-6-nitro-2-[[4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 11365299
4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]benzaldehyde
CID 87531145

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide (CID 87333820) is 4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide is C[C@]1(COc2ccc(N(C(=O)Nc3ccc(OC(F)(F)F)cc3)C3CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of 4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide?
The InChIKey is MQSWEDNHTZGJIW-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H31F6N7O8/c1-32(19-45-18-28(47(50)51)43-31(45)55-32)20-52-25-12-6-23(7-13-25)46(30(49)42-22-4-10-27(11-5-22)54-34(38,39)40)24-14-16-44(17-15-24)29(48)41-21-2-8-26(9-3-21)53-33(35,36)37/h2-13,18,24H,14-17,19-20H2,1H3,(H,41,48)(H,42,49)/t32-/m1/s1.
What are the key properties of 4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide?
4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide has a molecular weight of 779.65 g/mol, XLogP of 7.55, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 87333820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).