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

C20H29F3N4O2 — CID 24618046

IUPACN-(tert-butylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
SMILESCC(C)(C)NC(=O)NC(=O)CN1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H29F3N4O2/c1-19(2,3)25-18(29)24-17(28)14-27-10-4-9-26(11-12-27)13-15-5-7-16(8-6-15)20(21,22)23/h5-8H,4,9-14H2,1-3H3,(H2,24,25,28,29)
InChIKeyKLILXHPMSNGRKV-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.84
Rot. Bonds4

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

N-(tert-butylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 24618046) has the molecular formula C20H29F3N4O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(tert-butylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
PubChem CID24618046
Molecular FormulaC20H29F3N4O2
Molecular Weight414.47 g/mol
Exact Mass414.22
IUPAC NameN-(tert-butylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
SMILESCC(C)(C)NC(=O)NC(=O)CN1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H29F3N4O2/c1-19(2,3)25-18(29)24-17(28)14-27-10-4-9-26(11-12-27)13-15-5-7-16(8-6-15)20(21,22)23/h5-8H,4,9-14H2,1-3H3,(H2,24,25,28,29)
InChIKeyKLILXHPMSNGRKV-UHFFFAOYSA-N
XLogP2.84
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(propylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
CID 24618064
N-(phenylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
CID 24618129
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(tert-butylcarbamoyl)acetamide
CID 2697732
N-(tert-butylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 2088202
N-[2-(4-fluorophenyl)ethyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 36852770
N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide
CID 9126852
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
(2S)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanoic acid
CID 129415016
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
CID 24618121
4-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838199
2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 51224084
N-propan-2-yl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide
CID 155975106

Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(tert-butylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide (CID 24618046) is N-(tert-butylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(tert-butylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(tert-butylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide is CC(C)(C)NC(=O)NC(=O)CN1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-(tert-butylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is KLILXHPMSNGRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O2/c1-19(2,3)25-18(29)24-17(28)14-27-10-4-9-26(11-12-27)13-15-5-7-16(8-6-15)20(21,22)23/h5-8H,4,9-14H2,1-3H3,(H2,24,25,28,29).
What are the key properties of N-(tert-butylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide?
N-(tert-butylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 414.47 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 24618046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).