N-(2-chloro-6-methylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide

C19H21ClF3N4O+ — CID 7176528

IUPACN-(2-chloro-6-methylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)N1CCCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
InChIInChI=1S/C19H20ClF3N4O/c1-13-4-2-5-15(20)17(13)25-18(28)27-9-3-8-26(10-11-27)16-7-6-14(12-24-16)19(21,22)23/h2,4-7,12H,3,8-11H2,1H3,(H,25,28)/p+1
InChIKeyCVDUWYFJJPUIJP-UHFFFAOYSA-O
MW413.85 g/mol
LogP4.23
Rot. Bonds2

About N-(2-chloro-6-methylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide

N-(2-chloro-6-methylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide (PubChem CID 7176528) has the molecular formula C19H21ClF3N4O+ and a molecular weight of 413.85 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide
PubChem CID7176528
Molecular FormulaC19H21ClF3N4O+
Molecular Weight413.85 g/mol
Exact Mass413.14
IUPAC NameN-(2-chloro-6-methylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)N1CCCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
InChIInChI=1S/C19H20ClF3N4O/c1-13-4-2-5-15(20)17(13)25-18(28)27-9-3-8-26(10-11-27)16-7-6-14(12-24-16)19(21,22)23/h2,4-7,12H,3,8-11H2,1H3,(H,25,28)/p+1
InChIKeyCVDUWYFJJPUIJP-UHFFFAOYSA-O
XLogP4.23
TPSA49.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.85
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-chloro-2-methylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9204233
N-(2-chloro-6-methylphenyl)-4-(1-methylpyrazol-4-yl)piperazine-1-carboxamide
CID 86795696
N-(2,6-dimethylphenyl)-3-[4-(trifluoromethyl)benzoyl]piperidine-1-carboxamide
CID 45206398
4-(2-chlorophenyl)-N-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 23849763
(2,4-dimethylphenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 2549026
N-(2-fluoro-6-methylphenyl)azetidine-1-carboxamide
CID 134177696
N-(2-chloro-6-methylphenyl)-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide
CID 7189217
(E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 8504186
4-(3-chloro-4-methylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 113111875
N-(2-chloro-6-methylphenyl)-3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carboxamide
CID 97268968
N-(2-tert-butyl-6-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4600175
2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]phenol
CID 9105881

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide (CID 7176528) is N-(2-chloro-6-methylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide is Cc1cccc(Cl)c1NC(=O)N1CCCN(c2ccc(C(F)(F)F)c[nH+]2)CC1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is CVDUWYFJJPUIJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20ClF3N4O/c1-13-4-2-5-15(20)17(13)25-18(28)27-9-3-8-26(10-11-27)16-7-6-14(12-24-16)19(21,22)23/h2,4-7,12H,3,8-11H2,1H3,(H,25,28)/p+1.
What are the key properties of N-(2-chloro-6-methylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide?
N-(2-chloro-6-methylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 413.85 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 7176528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).