N-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-amine

C33H38F4N8O4 — CID 162761940

IUPACN-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-amine
SMILESCOc1cc(N2CCC(N3CCN(C4CC4)CC3)CC2)c([N+](=O)[O-])cc1Nc1cc(N2OCC[C@@H]2c2cc(F)cc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C33H38F4N8O4/c1-48-30-18-28(43-7-4-25(5-8-43)42-11-9-41(10-12-42)24-2-3-24)29(45(46)47)17-26(30)40-31-19-32(39-20-38-31)44-27(6-13-49-44)21-14-22(33(35,36)37)16-23(34)15-21/h14-20,24-25,27H,2-13H2,1H3,(H,38,39,40)/t27-/m1/s1
InChIKeyWFKWNQDRHYTOKW-HHHXNRCGSA-N
MW686.71 g/mol
LogP5.93
Rot. Bonds9

About N-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-amine

N-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-amine (PubChem CID 162761940) has the molecular formula C33H38F4N8O4 and a molecular weight of 686.71 g/mol. Its IUPAC name is N-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-amine
PubChem CID162761940
Molecular FormulaC33H38F4N8O4
Molecular Weight686.71 g/mol
Exact Mass686.30
IUPAC NameN-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-amine
SMILESCOc1cc(N2CCC(N3CCN(C4CC4)CC3)CC2)c([N+](=O)[O-])cc1Nc1cc(N2OCC[C@@H]2c2cc(F)cc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C33H38F4N8O4/c1-48-30-18-28(43-7-4-25(5-8-43)42-11-9-41(10-12-42)24-2-3-24)29(45(46)47)17-26(30)40-31-19-32(39-20-38-31)44-27(6-13-49-44)21-14-22(33(35,36)37)16-23(34)15-21/h14-20,24-25,27H,2-13H2,1H3,(H,38,39,40)/t27-/m1/s1
InChIKeyWFKWNQDRHYTOKW-HHHXNRCGSA-N
XLogP5.93
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.71
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-amine?
The IUPAC name of N-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-amine (CID 162761940) is N-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-amine.
What is the SMILES notation for N-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-amine?
The canonical SMILES for N-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-amine is COc1cc(N2CCC(N3CCN(C4CC4)CC3)CC2)c([N+](=O)[O-])cc1Nc1cc(N2OCC[C@@H]2c2cc(F)cc(C(F)(F)F)c2)ncn1.
What is the InChIKey of N-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-amine?
The InChIKey is WFKWNQDRHYTOKW-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H38F4N8O4/c1-48-30-18-28(43-7-4-25(5-8-43)42-11-9-41(10-12-42)24-2-3-24)29(45(46)47)17-26(30)40-31-19-32(39-20-38-31)44-27(6-13-49-44)21-14-22(33(35,36)37)16-23(34)15-21/h14-20,24-25,27H,2-13H2,1H3,(H,38,39,40)/t27-/m1/s1.
What are the key properties of N-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-amine?
N-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-amine has a molecular weight of 686.71 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-6-[(3R)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-amine is sourced from PubChem (CID 162761940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).