N,N-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide

C22H31F3N4O2 — CID 78884393

IUPACN,N-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(C(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C22H31F3N4O2/c1-26(2)21(31)29-12-8-18(9-13-29)20(30)28-11-3-10-27(14-15-28)16-17-4-6-19(7-5-17)22(23,24)25/h4-7,18H,3,8-16H2,1-2H3
InChIKeyRMUSPWXSYYFSHQ-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.13
Rot. Bonds3

About N,N-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide

N,N-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide (PubChem CID 78884393) has the molecular formula C22H31F3N4O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is N,N-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
PubChem CID78884393
Molecular FormulaC22H31F3N4O2
Molecular Weight440.51 g/mol
Exact Mass440.24
IUPAC NameN,N-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(C(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C22H31F3N4O2/c1-26(2)21(31)29-12-8-18(9-13-29)20(30)28-11-3-10-27(14-15-28)16-17-4-6-19(7-5-17)22(23,24)25/h4-7,18H,3,8-16H2,1-2H3
InChIKeyRMUSPWXSYYFSHQ-UHFFFAOYSA-N
XLogP3.13
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-methylsulfonylpiperidin-4-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 30893489
N,N-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
CID 55701768
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502677
(1-methylsulfonylpyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55432841
1,4-dioxan-2-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 78866185
2-methyl-3-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119838215
2-(cyclopropylmethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 119838214
N-[1-cyclopentyl-2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]acetamide
CID 78829362
(4-hydroxypyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119838208
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
N-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]cyclobutanecarboxamide
CID 171336018

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide?
The IUPAC name of N,N-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide (CID 78884393) is N,N-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide?
The canonical SMILES for N,N-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide is CN(C)C(=O)N1CCC(C(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of N,N-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide?
The InChIKey is RMUSPWXSYYFSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N4O2/c1-26(2)21(31)29-12-8-18(9-13-29)20(30)28-11-3-10-27(14-15-28)16-17-4-6-19(7-5-17)22(23,24)25/h4-7,18H,3,8-16H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide?
N,N-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide has a molecular weight of 440.51 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide is sourced from PubChem (CID 78884393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).