2-methoxy-4-(1-methylpyrazol-4-yl)-N-[3-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide

C31H31F3N6O3 — CID 135143383

IUPAC2-methoxy-4-(1-methylpyrazol-4-yl)-N-[3-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
SMILESCOc1cc(-c2cnn(C)c2)ccc1C(=O)Nc1cccc(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C31H31F3N6O3/c1-39-18-23(17-36-39)20-7-9-26(28(15-20)43-2)30(42)38-24-5-3-4-21(14-24)29(41)37-25-8-6-22(27(16-25)31(32,33)34)19-40-12-10-35-11-13-40/h3-9,14-18,35H,10-13,19H2,1-2H3,(H,37,41)(H,38,42)
InChIKeyWSIRHXAUQLOVDC-UHFFFAOYSA-N
MW592.62 g/mol
LogP5.02
Rot. Bonds8

About 2-methoxy-4-(1-methylpyrazol-4-yl)-N-[3-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide

2-methoxy-4-(1-methylpyrazol-4-yl)-N-[3-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide (PubChem CID 135143383) has the molecular formula C31H31F3N6O3 and a molecular weight of 592.62 g/mol. Its IUPAC name is 2-methoxy-4-(1-methylpyrazol-4-yl)-N-[3-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-methoxy-4-(1-methylpyrazol-4-yl)-N-[3-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
PubChem CID135143383
Molecular FormulaC31H31F3N6O3
Molecular Weight592.62 g/mol
Exact Mass592.24
IUPAC Name2-methoxy-4-(1-methylpyrazol-4-yl)-N-[3-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
SMILESCOc1cc(-c2cnn(C)c2)ccc1C(=O)Nc1cccc(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C31H31F3N6O3/c1-39-18-23(17-36-39)20-7-9-26(28(15-20)43-2)30(42)38-24-5-3-4-21(14-24)29(41)37-25-8-6-22(27(16-25)31(32,33)34)19-40-12-10-35-11-13-40/h3-9,14-18,35H,10-13,19H2,1-2H3,(H,37,41)(H,38,42)
InChIKeyWSIRHXAUQLOVDC-UHFFFAOYSA-N
XLogP5.02
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.62
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-N-[2-methyl-5-[[4-[(2-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]-4-(1-methylpyrazol-4-yl)benzamide
CID 155439538
1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-[3-[2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone
CID 157244229
N-[4-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-oxoethyl]phenyl]-3-methylbenzamide
CID 161423334
4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-pyridin-3-ylbenzamide
CID 70992760
3-chloro-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide
CID 44524315
N-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 90655293
3-cyano-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524328
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]benzamide
CID 86567210
2-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-(2-morpholin-4-ylethoxy)phenyl]benzamide
CID 135144001
N-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethynyl]benzamide
CID 72547161
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide
CID 177372784
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-methoxy-4-(1-methylpyrazol-4-yl)benzamide
CID 135143386

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(1-methylpyrazol-4-yl)-N-[3-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide?
The IUPAC name of 2-methoxy-4-(1-methylpyrazol-4-yl)-N-[3-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide (CID 135143383) is 2-methoxy-4-(1-methylpyrazol-4-yl)-N-[3-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-methoxy-4-(1-methylpyrazol-4-yl)-N-[3-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-methoxy-4-(1-methylpyrazol-4-yl)-N-[3-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide is COc1cc(-c2cnn(C)c2)ccc1C(=O)Nc1cccc(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)c1.
What is the InChIKey of 2-methoxy-4-(1-methylpyrazol-4-yl)-N-[3-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide?
The InChIKey is WSIRHXAUQLOVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O3/c1-39-18-23(17-36-39)20-7-9-26(28(15-20)43-2)30(42)38-24-5-3-4-21(14-24)29(41)37-25-8-6-22(27(16-25)31(32,33)34)19-40-12-10-35-11-13-40/h3-9,14-18,35H,10-13,19H2,1-2H3,(H,37,41)(H,38,42).
What are the key properties of 2-methoxy-4-(1-methylpyrazol-4-yl)-N-[3-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide?
2-methoxy-4-(1-methylpyrazol-4-yl)-N-[3-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide has a molecular weight of 592.62 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(1-methylpyrazol-4-yl)-N-[3-[[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 135143383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).