N-[4-chloro-3-(difluoromethoxy)phenyl]-4-methyl-1,4-diazepane-1-carboxamide

C14H18ClF2N3O2 — CID 75500539

IUPACN-[4-chloro-3-(difluoromethoxy)phenyl]-4-methyl-1,4-diazepane-1-carboxamide
SMILESCN1CCCN(C(=O)Nc2ccc(Cl)c(OC(F)F)c2)CC1
InChIInChI=1S/C14H18ClF2N3O2/c1-19-5-2-6-20(8-7-19)14(21)18-10-3-4-11(15)12(9-10)22-13(16)17/h3-4,9,13H,2,5-8H2,1H3,(H,18,21)
InChIKeyLAQGQRHJWHIYGX-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.11
Rot. Bonds3

About N-[4-chloro-3-(difluoromethoxy)phenyl]-4-methyl-1,4-diazepane-1-carboxamide

N-[4-chloro-3-(difluoromethoxy)phenyl]-4-methyl-1,4-diazepane-1-carboxamide (PubChem CID 75500539) has the molecular formula C14H18ClF2N3O2 and a molecular weight of 333.77 g/mol. Its IUPAC name is N-[4-chloro-3-(difluoromethoxy)phenyl]-4-methyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(difluoromethoxy)phenyl]-4-methyl-1,4-diazepane-1-carboxamide
PubChem CID75500539
Molecular FormulaC14H18ClF2N3O2
Molecular Weight333.77 g/mol
Exact Mass333.11
IUPAC NameN-[4-chloro-3-(difluoromethoxy)phenyl]-4-methyl-1,4-diazepane-1-carboxamide
SMILESCN1CCCN(C(=O)Nc2ccc(Cl)c(OC(F)F)c2)CC1
InChIInChI=1S/C14H18ClF2N3O2/c1-19-5-2-6-20(8-7-19)14(21)18-10-3-4-11(15)12(9-10)22-13(16)17/h3-4,9,13H,2,5-8H2,1H3,(H,18,21)
InChIKeyLAQGQRHJWHIYGX-UHFFFAOYSA-N
XLogP3.11
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(difluoromethoxy)phenyl]-4-methyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[4-chloro-3-(difluoromethoxy)phenyl]-4-methyl-1,4-diazepane-1-carboxamide (CID 75500539) is N-[4-chloro-3-(difluoromethoxy)phenyl]-4-methyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(difluoromethoxy)phenyl]-4-methyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[4-chloro-3-(difluoromethoxy)phenyl]-4-methyl-1,4-diazepane-1-carboxamide is CN1CCCN(C(=O)Nc2ccc(Cl)c(OC(F)F)c2)CC1.
What is the InChIKey of N-[4-chloro-3-(difluoromethoxy)phenyl]-4-methyl-1,4-diazepane-1-carboxamide?
The InChIKey is LAQGQRHJWHIYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF2N3O2/c1-19-5-2-6-20(8-7-19)14(21)18-10-3-4-11(15)12(9-10)22-13(16)17/h3-4,9,13H,2,5-8H2,1H3,(H,18,21).
What are the key properties of N-[4-chloro-3-(difluoromethoxy)phenyl]-4-methyl-1,4-diazepane-1-carboxamide?
N-[4-chloro-3-(difluoromethoxy)phenyl]-4-methyl-1,4-diazepane-1-carboxamide has a molecular weight of 333.77 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(difluoromethoxy)phenyl]-4-methyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 75500539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).