[5-(fluoromethoxy)-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone

C20H23F4N5O3 — CID 71581814

IUPAC[5-(fluoromethoxy)-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESCNc1nc(Nc2cc(OC)c(C(=O)N3CCCCC3)cc2OCF)ncc1C(F)(F)F
InChIInChI=1S/C20H23F4N5O3/c1-25-17-13(20(22,23)24)10-26-19(28-17)27-14-9-15(31-2)12(8-16(14)32-11-21)18(30)29-6-4-3-5-7-29/h8-10H,3-7,11H2,1-2H3,(H2,25,26,27,28)
InChIKeyFVCSMNFBFIDKPJ-UHFFFAOYSA-N
MW457.43 g/mol
LogP4.22
Rot. Bonds7

About [5-(fluoromethoxy)-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone

[5-(fluoromethoxy)-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone (PubChem CID 71581814) has the molecular formula C20H23F4N5O3 and a molecular weight of 457.43 g/mol. Its IUPAC name is [5-(fluoromethoxy)-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(fluoromethoxy)-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone
PubChem CID71581814
Molecular FormulaC20H23F4N5O3
Molecular Weight457.43 g/mol
Exact Mass457.17
IUPAC Name[5-(fluoromethoxy)-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESCNc1nc(Nc2cc(OC)c(C(=O)N3CCCCC3)cc2OCF)ncc1C(F)(F)F
InChIInChI=1S/C20H23F4N5O3/c1-25-17-13(20(22,23)24)10-26-19(28-17)27-14-9-15(31-2)12(8-16(14)32-11-21)18(30)29-6-4-3-5-7-29/h8-10H,3-7,11H2,1-2H3,(H2,25,26,27,28)
InChIKeyFVCSMNFBFIDKPJ-UHFFFAOYSA-N
XLogP4.22
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 71585006
[4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 170335043
[5-chloro-2-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 71584697
2-[5-(fluoromethoxy)-2-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carbaldehyde
CID 130384892
[3-methoxy-4-[[4-(1H-pyrazol-5-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 59606398
[3-fluoro-2,6-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;methyl 4-amino-2,6-dimethoxybenzoate
CID 159983616
2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 69093010
[3-methoxy-4-[[4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 70826382
7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(pyrrolidine-1-carbonyl)-3H-isoindol-1-one
CID 91391885
2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 69094020
[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-pyrrolidin-1-ylmethanone
CID 71584771
[3-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 71585069

Frequently Asked Questions

What is the IUPAC name of [5-(fluoromethoxy)-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [5-(fluoromethoxy)-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone (CID 71581814) is [5-(fluoromethoxy)-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-(fluoromethoxy)-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-(fluoromethoxy)-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone is CNc1nc(Nc2cc(OC)c(C(=O)N3CCCCC3)cc2OCF)ncc1C(F)(F)F.
What is the InChIKey of [5-(fluoromethoxy)-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone?
The InChIKey is FVCSMNFBFIDKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N5O3/c1-25-17-13(20(22,23)24)10-26-19(28-17)27-14-9-15(31-2)12(8-16(14)32-11-21)18(30)29-6-4-3-5-7-29/h8-10H,3-7,11H2,1-2H3,(H2,25,26,27,28).
What are the key properties of [5-(fluoromethoxy)-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone?
[5-(fluoromethoxy)-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone has a molecular weight of 457.43 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(fluoromethoxy)-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 71581814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).