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

C18H26F3N5O2 — CID 122632305

IUPACN-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)C(=O)N1CCC(CCc2c(C)nc(C(F)(F)F)nc2N)CC1
InChIInChI=1S/C18H26F3N5O2/c1-10-14(15(22)25-17(24-10)18(19,20)21)5-4-13-6-8-26(9-7-13)16(28)11(2)23-12(3)27/h11,13H,4-9H2,1-3H3,(H,23,27)(H2,22,24,25)/t11-/m0/s1
InChIKeyYGJCGKDBHSOUPJ-NSHDSACASA-N
MW401.43 g/mol
LogP2.08
Rot. Bonds5

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

N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide (PubChem CID 122632305) has the molecular formula C18H26F3N5O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide
PubChem CID122632305
Molecular FormulaC18H26F3N5O2
Molecular Weight401.43 g/mol
Exact Mass401.20
IUPAC NameN-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)C(=O)N1CCC(CCc2c(C)nc(C(F)(F)F)nc2N)CC1
InChIInChI=1S/C18H26F3N5O2/c1-10-14(15(22)25-17(24-10)18(19,20)21)5-4-13-6-8-26(9-7-13)16(28)11(2)23-12(3)27/h11,13H,4-9H2,1-3H3,(H,23,27)(H2,22,24,25)/t11-/m0/s1
InChIKeyYGJCGKDBHSOUPJ-NSHDSACASA-N
XLogP2.08
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide (CID 122632305) is N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide is CC(=O)N[C@@H](C)C(=O)N1CCC(CCc2c(C)nc(C(F)(F)F)nc2N)CC1.
What is the InChIKey of N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide?
The InChIKey is YGJCGKDBHSOUPJ-NSHDSACASA-N. The full InChI is InChI=1S/C18H26F3N5O2/c1-10-14(15(22)25-17(24-10)18(19,20)21)5-4-13-6-8-26(9-7-13)16(28)11(2)23-12(3)27/h11,13H,4-9H2,1-3H3,(H,23,27)(H2,22,24,25)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide?
N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide has a molecular weight of 401.43 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 122632305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).