[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone

C18H28F2N4O — CID 134713414

IUPAC[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)cc1C(=O)N1CCCN(CC2CCC(F)(F)CC2)CC1
InChIInChI=1S/C18H28F2N4O/c1-14-16(13-22(2)21-14)17(25)24-9-3-8-23(10-11-24)12-15-4-6-18(19,20)7-5-15/h13,15H,3-12H2,1-2H3
InChIKeyPVRJTWDDJQPLLK-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.70
Rot. Bonds3

About [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone

[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone (PubChem CID 134713414) has the molecular formula C18H28F2N4O and a molecular weight of 354.45 g/mol. Its IUPAC name is [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
PubChem CID134713414
Molecular FormulaC18H28F2N4O
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Name[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)cc1C(=O)N1CCCN(CC2CCC(F)(F)CC2)CC1
InChIInChI=1S/C18H28F2N4O/c1-14-16(13-22(2)21-14)17(25)24-9-3-8-23(10-11-24)12-15-4-6-18(19,20)7-5-15/h13,15H,3-12H2,1-2H3
InChIKeyPVRJTWDDJQPLLK-UHFFFAOYSA-N
XLogP2.70
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
The IUPAC name of [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone (CID 134713414) is [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
The canonical SMILES for [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone is Cc1nn(C)cc1C(=O)N1CCCN(CC2CCC(F)(F)CC2)CC1.
What is the InChIKey of [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
The InChIKey is PVRJTWDDJQPLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N4O/c1-14-16(13-22(2)21-14)17(25)24-9-3-8-23(10-11-24)12-15-4-6-18(19,20)7-5-15/h13,15H,3-12H2,1-2H3.
What are the key properties of [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone has a molecular weight of 354.45 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepan-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 134713414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).