3-[[2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-1,4-oxazepan-5-one

C23H26F6N6O2 — CID 162767466

IUPAC3-[[2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-1,4-oxazepan-5-one
SMILESCN1CCN(c2ccc(Nc3cc(NC4COCCC(=O)N4)c(C(F)(F)F)cn3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H26F6N6O2/c1-34-5-7-35(8-6-34)14-2-3-17(15(10-14)22(24,25)26)31-19-11-18(16(12-30-19)23(27,28)29)32-20-13-37-9-4-21(36)33-20/h2-3,10-12,20H,4-9,13H2,1H3,(H,33,36)(H2,30,31,32)
InChIKeyRKPDNMNFIYMHJP-UHFFFAOYSA-N
MW532.49 g/mol
LogP3.89
Rot. Bonds5

About 3-[[2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-1,4-oxazepan-5-one

3-[[2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-1,4-oxazepan-5-one (PubChem CID 162767466) has the molecular formula C23H26F6N6O2 and a molecular weight of 532.49 g/mol. Its IUPAC name is 3-[[2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name3-[[2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-1,4-oxazepan-5-one
PubChem CID162767466
Molecular FormulaC23H26F6N6O2
Molecular Weight532.49 g/mol
Exact Mass532.20
IUPAC Name3-[[2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-1,4-oxazepan-5-one
SMILESCN1CCN(c2ccc(Nc3cc(NC4COCCC(=O)N4)c(C(F)(F)F)cn3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H26F6N6O2/c1-34-5-7-35(8-6-34)14-2-3-17(15(10-14)22(24,25)26)31-19-11-18(16(12-30-19)23(27,28)29)32-20-13-37-9-4-21(36)33-20/h2-3,10-12,20H,4-9,13H2,1H3,(H,33,36)(H2,30,31,32)
InChIKeyRKPDNMNFIYMHJP-UHFFFAOYSA-N
XLogP3.89
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.49
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetamide
CID 66957852
7-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 117074192
2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
CID 131865374
N-methyl-5-morpholin-4-yl-2-[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 58155051
N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 55788275
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121590
cis-(1S,2R)-2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
CID 167166348
(3R)-1,3-dimethyl-6-[4-morpholin-4-yl-2-(trifluoromethyl)anilino]-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
CID 118608397
6-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one
CID 177204130
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]acetamide
CID 78887562
4-(4-imidazol-1-ylphenyl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58911143
1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
CID 155269704

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-1,4-oxazepan-5-one?
The IUPAC name of 3-[[2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-1,4-oxazepan-5-one (CID 162767466) is 3-[[2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-1,4-oxazepan-5-one.
What is the SMILES notation for 3-[[2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-1,4-oxazepan-5-one?
The canonical SMILES for 3-[[2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-1,4-oxazepan-5-one is CN1CCN(c2ccc(Nc3cc(NC4COCCC(=O)N4)c(C(F)(F)F)cn3)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[[2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-1,4-oxazepan-5-one?
The InChIKey is RKPDNMNFIYMHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F6N6O2/c1-34-5-7-35(8-6-34)14-2-3-17(15(10-14)22(24,25)26)31-19-11-18(16(12-30-19)23(27,28)29)32-20-13-37-9-4-21(36)33-20/h2-3,10-12,20H,4-9,13H2,1H3,(H,33,36)(H2,30,31,32).
What are the key properties of 3-[[2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-1,4-oxazepan-5-one?
3-[[2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-1,4-oxazepan-5-one has a molecular weight of 532.49 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-1,4-oxazepan-5-one is sourced from PubChem (CID 162767466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).