N,N-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide

C20H28F3N5O2 — CID 55701768

IUPACN,N-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)CC1
InChIInChI=1S/C20H28F3N5O2/c1-25(2)19(30)28-10-6-15(7-11-28)18(29)27-9-3-8-26(12-13-27)17-5-4-16(14-24-17)20(21,22)23/h4-5,14-15H,3,6-13H2,1-2H3
InChIKeyTWVPSJWBYILNFW-UHFFFAOYSA-N
MW427.47 g/mol
LogP2.53
Rot. Bonds2

About N,N-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide

N,N-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide (PubChem CID 55701768) has the molecular formula C20H28F3N5O2 and a molecular weight of 427.47 g/mol. Its IUPAC name is N,N-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
PubChem CID55701768
Molecular FormulaC20H28F3N5O2
Molecular Weight427.47 g/mol
Exact Mass427.22
IUPAC NameN,N-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)CC1
InChIInChI=1S/C20H28F3N5O2/c1-25(2)19(30)28-10-6-15(7-11-28)18(29)27-9-3-8-26(12-13-27)17-5-4-16(14-24-17)20(21,22)23/h4-5,14-15H,3,6-13H2,1-2H3
InChIKeyTWVPSJWBYILNFW-UHFFFAOYSA-N
XLogP2.53
TPSA59.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
CID 78884393
morpholin-4-yl-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 165434630
[1-(thiophene-2-carbonyl)piperidin-4-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809876
(2,6-dimethylmorpholin-4-yl)-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 17447797
N,N-di(propan-2-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 55412772
[1-(benzenesulfonyl)piperidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 43019033
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 46629897
N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]acetamide
CID 46692364
2,2,3,3,4,4,4-heptafluoro-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
CID 4530139
[2-(2-chlorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55478642
(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672
cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 51673380

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide?
The IUPAC name of N,N-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide (CID 55701768) is N,N-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide?
The canonical SMILES for N,N-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide is CN(C)C(=O)N1CCC(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)CC1.
What is the InChIKey of N,N-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide?
The InChIKey is TWVPSJWBYILNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N5O2/c1-25(2)19(30)28-10-6-15(7-11-28)18(29)27-9-3-8-26(12-13-27)17-5-4-16(14-24-17)20(21,22)23/h4-5,14-15H,3,6-13H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide?
N,N-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide has a molecular weight of 427.47 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide is sourced from PubChem (CID 55701768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).