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

C22H24F3N7O2 — CID 67997213

IUPAC[4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1nc(N2CCC(C)N(C(=O)c3cc(C)ccc3-n3nccn3)CC2)ncc1C(F)(F)F
InChIInChI=1S/C22H24F3N7O2/c1-14-4-5-18(32-27-7-8-28-32)16(12-14)20(33)31-11-10-30(9-6-15(31)2)21-26-13-17(22(23,24)25)19(29-21)34-3/h4-5,7-8,12-13,15H,6,9-11H2,1-3H3
InChIKeyDAHNFBUGNJUTAL-UHFFFAOYSA-N
MW475.48 g/mol
LogP3.13
Rot. Bonds4

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

[4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 67997213) has the molecular formula C22H24F3N7O2 and a molecular weight of 475.48 g/mol. Its IUPAC name is [4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID67997213
Molecular FormulaC22H24F3N7O2
Molecular Weight475.48 g/mol
Exact Mass475.19
IUPAC Name[4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1nc(N2CCC(C)N(C(=O)c3cc(C)ccc3-n3nccn3)CC2)ncc1C(F)(F)F
InChIInChI=1S/C22H24F3N7O2/c1-14-4-5-18(32-27-7-8-28-32)16(12-14)20(33)31-11-10-30(9-6-15(31)2)21-26-13-17(22(23,24)25)19(29-21)34-3/h4-5,7-8,12-13,15H,6,9-11H2,1-3H3
InChIKeyDAHNFBUGNJUTAL-UHFFFAOYSA-N
XLogP3.13
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(7R)-7-methyl-4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24964936
[(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[3-methyl-4-(triazol-2-yl)phenyl]methanone
CID 142761873
[(7R)-4-(5-chloro-3-pyridinyl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134287151
[7-methyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121364726
[(7S)-7-methyl-4-(4-methyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67174168
[(7S)-4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 67173533
5-methyl-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one
CID 137137554
[4-(5-chloro-5,6-dihydro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 123534011
[(2R,5R)-2-methyl-5-[(5-methyl-2-pyridinyl)oxymethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 25125857
[(6R)-6-methyl-2-(5-methyl-3-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134279400
[5-methyl-2-(triazol-2-yl)phenyl]-[4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]methanone
CID 143688626
[2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 90405505

Frequently Asked Questions

What is the IUPAC name of [4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 67997213) is [4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is COc1nc(N2CCC(C)N(C(=O)c3cc(C)ccc3-n3nccn3)CC2)ncc1C(F)(F)F.
What is the InChIKey of [4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is DAHNFBUGNJUTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O2/c1-14-4-5-18(32-27-7-8-28-32)16(12-14)20(33)31-11-10-30(9-6-15(31)2)21-26-13-17(22(23,24)25)19(29-21)34-3/h4-5,7-8,12-13,15H,6,9-11H2,1-3H3.
What are the key properties of [4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 475.48 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 67997213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).