N-(propylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide

C19H27F3N4O2 — CID 24618064

IUPACN-(propylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
SMILESCCCNC(=O)NC(=O)CN1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H27F3N4O2/c1-2-8-23-18(28)24-17(27)14-26-10-3-9-25(11-12-26)13-15-4-6-16(7-5-15)19(20,21)22/h4-7H,2-3,8-14H2,1H3,(H2,23,24,27,28)
InChIKeyWNQZKDZACGTANI-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.45
Rot. Bonds6

About N-(propylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide

N-(propylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 24618064) has the molecular formula C19H27F3N4O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is N-(propylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(propylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
PubChem CID24618064
Molecular FormulaC19H27F3N4O2
Molecular Weight400.45 g/mol
Exact Mass400.21
IUPAC NameN-(propylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
SMILESCCCNC(=O)NC(=O)CN1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H27F3N4O2/c1-2-8-23-18(28)24-17(27)14-26-10-3-9-25(11-12-26)13-15-4-6-16(7-5-15)19(20,21)22/h4-7H,2-3,8-14H2,1H3,(H2,23,24,27,28)
InChIKeyWNQZKDZACGTANI-UHFFFAOYSA-N
XLogP2.45
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(tert-butylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
CID 24618046
N-(phenylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
CID 24618129
(2R)-N-propyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide
CID 37113607
2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxyethylcarbamoyl)acetamide
CID 30640890
N-[2-(4-fluorophenyl)ethyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 36852770
N-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 49441141
2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-(propylcarbamoyl)acetamide
CID 78792829
4-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838199
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 37112241
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
CID 24618121
4-(azepan-1-ylmethyl)-N-propylbenzamide
CID 43924202
2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 171701512

Frequently Asked Questions

What is the IUPAC name of N-(propylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(propylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide (CID 24618064) is N-(propylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(propylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(propylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide is CCCNC(=O)NC(=O)CN1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-(propylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is WNQZKDZACGTANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O2/c1-2-8-23-18(28)24-17(27)14-26-10-3-9-25(11-12-26)13-15-4-6-16(7-5-15)19(20,21)22/h4-7H,2-3,8-14H2,1H3,(H2,23,24,27,28).
What are the key properties of N-(propylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide?
N-(propylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 400.45 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(propylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 24618064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).