N-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroacetamide

C18H19ClF3N5O2 — CID 146193762

IUPACN-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroacetamide
SMILESCc1cc(N2CCCOC[C@H]2c2cc(NC(=O)C(F)(F)F)ccc2Cl)nc(N)n1
InChIInChI=1S/C18H19ClF3N5O2/c1-10-7-15(26-17(23)24-10)27-5-2-6-29-9-14(27)12-8-11(3-4-13(12)19)25-16(28)18(20,21)22/h3-4,7-8,14H,2,5-6,9H2,1H3,(H,25,28)(H2,23,24,26)/t14-/m0/s1
InChIKeyYWCBLBSUHKUHOZ-AWEZNQCLSA-N
MW429.83 g/mol
LogP3.49
Rot. Bonds3

About N-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroacetamide

N-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroacetamide (PubChem CID 146193762) has the molecular formula C18H19ClF3N5O2 and a molecular weight of 429.83 g/mol. Its IUPAC name is N-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroacetamide
PubChem CID146193762
Molecular FormulaC18H19ClF3N5O2
Molecular Weight429.83 g/mol
Exact Mass429.12
IUPAC NameN-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroacetamide
SMILESCc1cc(N2CCCOC[C@H]2c2cc(NC(=O)C(F)(F)F)ccc2Cl)nc(N)n1
InChIInChI=1S/C18H19ClF3N5O2/c1-10-7-15(26-17(23)24-10)27-5-2-6-29-9-14(27)12-8-11(3-4-13(12)19)25-16(28)18(20,21)22/h3-4,7-8,14H,2,5-6,9H2,1H3,(H,25,28)(H2,23,24,26)/t14-/m0/s1
InChIKeyYWCBLBSUHKUHOZ-AWEZNQCLSA-N
XLogP3.49
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.83
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroacetamide (CID 146193762) is N-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroacetamide is Cc1cc(N2CCCOC[C@H]2c2cc(NC(=O)C(F)(F)F)ccc2Cl)nc(N)n1.
What is the InChIKey of N-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroacetamide?
The InChIKey is YWCBLBSUHKUHOZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19ClF3N5O2/c1-10-7-15(26-17(23)24-10)27-5-2-6-29-9-14(27)12-8-11(3-4-13(12)19)25-16(28)18(20,21)22/h3-4,7-8,14H,2,5-6,9H2,1H3,(H,25,28)(H2,23,24,26)/t14-/m0/s1.
What are the key properties of N-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroacetamide?
N-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroacetamide has a molecular weight of 429.83 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chlorophenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 146193762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).