4-(4-methylpiperazin-1-yl)-N-[5-[4-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-7-yl]-1H-pyrazol-3-yl]benzamide

C32H29F3N6O3 — CID 177360104

IUPAC4-(4-methylpiperazin-1-yl)-N-[5-[4-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-7-yl]-1H-pyrazol-3-yl]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc5c(OCc6cccc(OC(F)(F)F)c6)ccnc5c4)[nH]n3)cc2)CC1
InChIInChI=1S/C32H29F3N6O3/c1-40-13-15-41(16-14-40)24-8-5-22(6-9-24)31(42)37-30-19-27(38-39-30)23-7-10-26-28(18-23)36-12-11-29(26)43-20-21-3-2-4-25(17-21)44-32(33,34)35/h2-12,17-19H,13-16,20H2,1H3,(H2,37,38,39,42)
InChIKeyXVPOVTSHMWTIEQ-UHFFFAOYSA-N
MW602.62 g/mol
LogP6.11
Rot. Bonds8

About 4-(4-methylpiperazin-1-yl)-N-[5-[4-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-7-yl]-1H-pyrazol-3-yl]benzamide

4-(4-methylpiperazin-1-yl)-N-[5-[4-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-7-yl]-1H-pyrazol-3-yl]benzamide (PubChem CID 177360104) has the molecular formula C32H29F3N6O3 and a molecular weight of 602.62 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-N-[5-[4-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-7-yl]-1H-pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-N-[5-[4-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-7-yl]-1H-pyrazol-3-yl]benzamide
PubChem CID177360104
Molecular FormulaC32H29F3N6O3
Molecular Weight602.62 g/mol
Exact Mass602.23
IUPAC Name4-(4-methylpiperazin-1-yl)-N-[5-[4-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-7-yl]-1H-pyrazol-3-yl]benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc5c(OCc6cccc(OC(F)(F)F)c6)ccnc5c4)[nH]n3)cc2)CC1
InChIInChI=1S/C32H29F3N6O3/c1-40-13-15-41(16-14-40)24-8-5-22(6-9-24)31(42)37-30-19-27(38-39-30)23-7-10-26-28(18-23)36-12-11-29(26)43-20-21-3-2-4-25(17-21)44-32(33,34)35/h2-12,17-19H,13-16,20H2,1H3,(H2,37,38,39,42)
InChIKeyXVPOVTSHMWTIEQ-UHFFFAOYSA-N
XLogP6.11
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

phenyl N-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate
CID 70654499
[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl-(pyridin-3-ylmethyl)carbamic acid
CID 70655012
benzyl-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamic acid
CID 70654869
benzyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate
CID 158697985
N-[5-[3-(ethylsulfonylamino)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 56680304
4-(4-methylpiperazin-1-yl)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
CID 46244124
4-(4-methylpiperazin-1-yl)-N-[6-[2-[3-(trifluoromethoxy)phenyl]acetyl]-6-azaspiro[2.5]octan-2-yl]benzamide
CID 171699010
4-pyrrolidin-1-yl-N-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-3-yl]butanamide
CID 59173864
N-[5-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-2-oxoethyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 177360094
4-(4-methylpiperazin-1-yl)-N-[6-(2-phenoxyethoxy)-1H-indazol-3-yl]benzamide
CID 70982216
benzyl N-[[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
CID 70655056
ethyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;phenyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;phenyl 3-[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;phenyl 3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;pyridin-3-ylmethyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;pyridin-3-ylmethyl 3-[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;pyridin-3-ylmethyl 3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate
CID 158283816

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[5-[4-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-7-yl]-1H-pyrazol-3-yl]benzamide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[5-[4-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-7-yl]-1H-pyrazol-3-yl]benzamide (CID 177360104) is 4-(4-methylpiperazin-1-yl)-N-[5-[4-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-7-yl]-1H-pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-N-[5-[4-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-7-yl]-1H-pyrazol-3-yl]benzamide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-N-[5-[4-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-7-yl]-1H-pyrazol-3-yl]benzamide is CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc5c(OCc6cccc(OC(F)(F)F)c6)ccnc5c4)[nH]n3)cc2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-N-[5-[4-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-7-yl]-1H-pyrazol-3-yl]benzamide?
The InChIKey is XVPOVTSHMWTIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O3/c1-40-13-15-41(16-14-40)24-8-5-22(6-9-24)31(42)37-30-19-27(38-39-30)23-7-10-26-28(18-23)36-12-11-29(26)43-20-21-3-2-4-25(17-21)44-32(33,34)35/h2-12,17-19H,13-16,20H2,1H3,(H2,37,38,39,42).
What are the key properties of 4-(4-methylpiperazin-1-yl)-N-[5-[4-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-7-yl]-1H-pyrazol-3-yl]benzamide?
4-(4-methylpiperazin-1-yl)-N-[5-[4-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-7-yl]-1H-pyrazol-3-yl]benzamide has a molecular weight of 602.62 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-N-[5-[4-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-7-yl]-1H-pyrazol-3-yl]benzamide is sourced from PubChem (CID 177360104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).