1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone

C18H19ClF3N5O2 — CID 118464953

IUPAC1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C18H19ClF3N5O2/c1-11(28)26-5-7-27(8-6-26)12-3-4-14(15(9-12)29-2)24-17-23-10-13(16(19)25-17)18(20,21)22/h3-4,9-10H,5-8H2,1-2H3,(H,23,24,25)
InChIKeyFVIWNDIUOCCRPC-UHFFFAOYSA-N
MW429.83 g/mol
LogP3.57
Rot. Bonds4

About 1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone (PubChem CID 118464953) has the molecular formula C18H19ClF3N5O2 and a molecular weight of 429.83 g/mol. Its IUPAC name is 1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
PubChem CID118464953
Molecular FormulaC18H19ClF3N5O2
Molecular Weight429.83 g/mol
Exact Mass429.12
IUPAC Name1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C18H19ClF3N5O2/c1-11(28)26-5-7-27(8-6-26)12-3-4-14(15(9-12)29-2)24-17-23-10-13(16(19)25-17)18(20,21)22/h3-4,9-10H,5-8H2,1-2H3,(H,23,24,25)
InChIKeyFVIWNDIUOCCRPC-UHFFFAOYSA-N
XLogP3.57
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.83
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
4-chloro-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 89309534
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121591
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide
CID 141464433
1-[4-[4-[[4-imidazo[1,2-a]pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 56683651
1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 141445239
1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-(tert-butylamino)phenyl]piperazin-1-yl]ethanone
CID 72547226
4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-ethylpiperazin-4-ium-1-carboxylic acid
CID 118105657
1-[4-[4-[[5-fluoro-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118105735
2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 142727212
1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenoxyphenyl]piperazin-1-yl]ethanone
CID 72546961
1-[4-[4-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 159678886

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone (CID 118464953) is 1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone is COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(Cl)n1.
What is the InChIKey of 1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The InChIKey is FVIWNDIUOCCRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N5O2/c1-11(28)26-5-7-27(8-6-26)12-3-4-14(15(9-12)29-2)24-17-23-10-13(16(19)25-17)18(20,21)22/h3-4,9-10H,5-8H2,1-2H3,(H,23,24,25).
What are the key properties of 1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone has a molecular weight of 429.83 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118464953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).