N-[(1R)-1-[3-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide

C26H31F2N5O2 — CID 165116104

IUPACN-[(1R)-1-[3-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
SMILESCc1ccc(N2CCN(C)CC2)cc1C(=O)N[C@H](C)c1cc(OC(F)F)cc(-c2cnn(C)c2)c1
InChIInChI=1S/C26H31F2N5O2/c1-17-5-6-22(33-9-7-31(3)8-10-33)14-24(17)25(34)30-18(2)19-11-20(21-15-29-32(4)16-21)13-23(12-19)35-26(27)28/h5-6,11-16,18,26H,7-10H2,1-4H3,(H,30,34)/t18-/m1/s1
InChIKeyUBIGGXYYANNXNF-GOSISDBHSA-N
MW483.56 g/mol
LogP4.24
Rot. Bonds7

About N-[(1R)-1-[3-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide

N-[(1R)-1-[3-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide (PubChem CID 165116104) has the molecular formula C26H31F2N5O2 and a molecular weight of 483.56 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
PubChem CID165116104
Molecular FormulaC26H31F2N5O2
Molecular Weight483.56 g/mol
Exact Mass483.24
IUPAC NameN-[(1R)-1-[3-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
SMILESCc1ccc(N2CCN(C)CC2)cc1C(=O)N[C@H](C)c1cc(OC(F)F)cc(-c2cnn(C)c2)c1
InChIInChI=1S/C26H31F2N5O2/c1-17-5-6-22(33-9-7-31(3)8-10-33)14-24(17)25(34)30-18(2)19-11-20(21-15-29-32(4)16-21)13-23(12-19)35-26(27)28/h5-6,11-16,18,26H,7-10H2,1-4H3,(H,30,34)/t18-/m1/s1
InChIKeyUBIGGXYYANNXNF-GOSISDBHSA-N
XLogP4.24
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 171086123
N-[(1R)-1-[3-(2-ethoxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 171086253
2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]benzamide
CID 165115886
2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-4-propan-2-yloxyphenyl]ethyl]benzamide
CID 172511898
ethane;5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 171086537
N-[(1R)-1-(3-methoxy-5-phenylphenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165116202
N-[(1R)-1-[3-(1,5-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165115936
5-[(1R,5S)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 174283369
N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide
CID 171086258
5-[2-(2-hydroxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 171086403
2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]ethyl]benzamide
CID 165115941
5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 174283675

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[(1R)-1-[3-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide (CID 165116104) is N-[(1R)-1-[3-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide is Cc1ccc(N2CCN(C)CC2)cc1C(=O)N[C@H](C)c1cc(OC(F)F)cc(-c2cnn(C)c2)c1.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is UBIGGXYYANNXNF-GOSISDBHSA-N. The full InChI is InChI=1S/C26H31F2N5O2/c1-17-5-6-22(33-9-7-31(3)8-10-33)14-24(17)25(34)30-18(2)19-11-20(21-15-29-32(4)16-21)13-23(12-19)35-26(27)28/h5-6,11-16,18,26H,7-10H2,1-4H3,(H,30,34)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?
N-[(1R)-1-[3-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 483.56 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 165116104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).