[(7R)-4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C21H22F3N7O2 — CID 24964221

IUPAC[(7R)-4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCOc1nc(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)ncc1C(F)(F)F
InChIInChI=1S/C21H22F3N7O2/c1-14-7-10-29(20-25-13-16(21(22,23)24)18(28-20)33-2)11-12-30(14)19(32)15-5-3-4-6-17(15)31-26-8-9-27-31/h3-6,8-9,13-14H,7,10-12H2,1-2H3/t14-/m1/s1
InChIKeyQSWUFEHBPXHQOO-CQSZACIVSA-N
MW461.45 g/mol
LogP2.83
Rot. Bonds4

About [(7R)-4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(7R)-4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 24964221) has the molecular formula C21H22F3N7O2 and a molecular weight of 461.45 g/mol. Its IUPAC name is [(7R)-4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(7R)-4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID24964221
Molecular FormulaC21H22F3N7O2
Molecular Weight461.45 g/mol
Exact Mass461.18
IUPAC Name[(7R)-4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCOc1nc(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)ncc1C(F)(F)F
InChIInChI=1S/C21H22F3N7O2/c1-14-7-10-29(20-25-13-16(21(22,23)24)18(28-20)33-2)11-12-30(14)19(32)15-5-3-4-6-17(15)31-26-8-9-27-31/h3-6,8-9,13-14H,7,10-12H2,1-2H3/t14-/m1/s1
InChIKeyQSWUFEHBPXHQOO-CQSZACIVSA-N
XLogP2.83
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(7R)-4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(7R)-4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 24964221) is [(7R)-4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(7R)-4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(7R)-4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is COc1nc(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)ncc1C(F)(F)F.
What is the InChIKey of [(7R)-4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is QSWUFEHBPXHQOO-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22F3N7O2/c1-14-7-10-29(20-25-13-16(21(22,23)24)18(28-20)33-2)11-12-30(14)19(32)15-5-3-4-6-17(15)31-26-8-9-27-31/h3-6,8-9,13-14H,7,10-12H2,1-2H3/t14-/m1/s1.
What are the key properties of [(7R)-4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(7R)-4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 461.45 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 24964221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).