N-[1-(2-amino-6-chloropyrimidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide

C18H18ClF4N5O2 — CID 133435169

IUPACN-[1-(2-amino-6-chloropyrimidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(C2CCN(c3cc(Cl)nc(N)n3)CC2NC(=O)C(F)(F)F)cc1F
InChIInChI=1S/C18H18ClF4N5O2/c1-30-13-3-2-9(6-11(13)20)10-4-5-28(15-7-14(19)26-17(24)27-15)8-12(10)25-16(29)18(21,22)23/h2-3,6-7,10,12H,4-5,8H2,1H3,(H,25,29)(H2,24,26,27)
InChIKeyCOPBEUBOXNBLBV-UHFFFAOYSA-N
MW447.82 g/mol
LogP2.90
Rot. Bonds4

About N-[1-(2-amino-6-chloropyrimidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide

N-[1-(2-amino-6-chloropyrimidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 133435169) has the molecular formula C18H18ClF4N5O2 and a molecular weight of 447.82 g/mol. Its IUPAC name is N-[1-(2-amino-6-chloropyrimidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-(2-amino-6-chloropyrimidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide
PubChem CID133435169
Molecular FormulaC18H18ClF4N5O2
Molecular Weight447.82 g/mol
Exact Mass447.11
IUPAC NameN-[1-(2-amino-6-chloropyrimidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(C2CCN(c3cc(Cl)nc(N)n3)CC2NC(=O)C(F)(F)F)cc1F
InChIInChI=1S/C18H18ClF4N5O2/c1-30-13-3-2-9(6-11(13)20)10-4-5-28(15-7-14(19)26-17(24)27-15)8-12(10)25-16(29)18(21,22)23/h2-3,6-7,10,12H,4-5,8H2,1H3,(H,25,29)(H2,24,26,27)
InChIKeyCOPBEUBOXNBLBV-UHFFFAOYSA-N
XLogP2.90
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.82
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-6-chloropyrimidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-(2-amino-6-chloropyrimidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide (CID 133435169) is N-[1-(2-amino-6-chloropyrimidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-(2-amino-6-chloropyrimidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-(2-amino-6-chloropyrimidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide is COc1ccc(C2CCN(c3cc(Cl)nc(N)n3)CC2NC(=O)C(F)(F)F)cc1F.
What is the InChIKey of N-[1-(2-amino-6-chloropyrimidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is COPBEUBOXNBLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF4N5O2/c1-30-13-3-2-9(6-11(13)20)10-4-5-28(15-7-14(19)26-17(24)27-15)8-12(10)25-16(29)18(21,22)23/h2-3,6-7,10,12H,4-5,8H2,1H3,(H,25,29)(H2,24,26,27).
What are the key properties of N-[1-(2-amino-6-chloropyrimidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide?
N-[1-(2-amino-6-chloropyrimidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 447.82 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-6-chloropyrimidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 133435169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).