methyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

C18H26F3N5O3 — CID 122632340

IUPACmethyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C(=O)N1CCC(CCc2c(C)nc(C(F)(F)F)nc2N)CC1
InChIInChI=1S/C18H26F3N5O3/c1-10-13(14(22)25-16(23-10)18(19,20)21)5-4-12-6-8-26(9-7-12)15(27)11(2)24-17(28)29-3/h11-12H,4-9H2,1-3H3,(H,24,28)(H2,22,23,25)/t11-/m0/s1
InChIKeyDKDJHOHQFAHDLU-NSHDSACASA-N
MW417.43 g/mol
LogP2.30
Rot. Bonds5

About methyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 122632340) has the molecular formula C18H26F3N5O3 and a molecular weight of 417.43 g/mol. Its IUPAC name is methyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID122632340
Molecular FormulaC18H26F3N5O3
Molecular Weight417.43 g/mol
Exact Mass417.20
IUPAC Namemethyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C(=O)N1CCC(CCc2c(C)nc(C(F)(F)F)nc2N)CC1
InChIInChI=1S/C18H26F3N5O3/c1-10-13(14(22)25-16(23-10)18(19,20)21)5-4-12-6-8-26(9-7-12)15(27)11(2)24-17(28)29-3/h11-12H,4-9H2,1-3H3,(H,24,28)(H2,22,23,25)/t11-/m0/s1
InChIKeyDKDJHOHQFAHDLU-NSHDSACASA-N
XLogP2.30
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 122632340) is methyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](C)C(=O)N1CCC(CCc2c(C)nc(C(F)(F)F)nc2N)CC1.
What is the InChIKey of methyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is DKDJHOHQFAHDLU-NSHDSACASA-N. The full InChI is InChI=1S/C18H26F3N5O3/c1-10-13(14(22)25-16(23-10)18(19,20)21)5-4-12-6-8-26(9-7-12)15(27)11(2)24-17(28)29-3/h11-12H,4-9H2,1-3H3,(H,24,28)(H2,22,23,25)/t11-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
methyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 417.43 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 122632340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).