N-[(1-phenylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C18H24F3N3O — CID 87003007

IUPACN-[(1-phenylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCC1(c2ccccc2)CC1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C18H24F3N3O/c19-18(20,21)14-23-9-4-10-24(12-11-23)16(25)22-13-17(7-8-17)15-5-2-1-3-6-15/h1-3,5-6H,4,7-14H2,(H,22,25)
InChIKeyFSTGTGZKWOBIMX-UHFFFAOYSA-N
MW355.40 g/mol
LogP3.00
Rot. Bonds4

About N-[(1-phenylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-[(1-phenylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 87003007) has the molecular formula C18H24F3N3O and a molecular weight of 355.40 g/mol. Its IUPAC name is N-[(1-phenylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(1-phenylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID87003007
Molecular FormulaC18H24F3N3O
Molecular Weight355.40 g/mol
Exact Mass355.19
IUPAC NameN-[(1-phenylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCC1(c2ccccc2)CC1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C18H24F3N3O/c19-18(20,21)14-23-9-4-10-24(12-11-23)16(25)22-13-17(7-8-17)15-5-2-1-3-6-15/h1-3,5-6H,4,7-14H2,(H,22,25)
InChIKeyFSTGTGZKWOBIMX-UHFFFAOYSA-N
XLogP3.00
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1-phenylcyclopropyl)methyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 56813205
N-[2-(2-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 87000022
N-[(1-phenylcyclopropyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 46699763
N-[(1-phenylcyclopentyl)methyl]-1,4-thiazepane-4-carboxamide
CID 78886565
2-(4-acetyl-1,4-diazepan-1-yl)-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 35269989
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 78890870
N-[(1-phenylcyclopropyl)methyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 30303440
N-[(1-phenylcyclopropyl)methyl]-4-(1,3-thiazol-4-ylmethyl)piperazine-1-carboxamide
CID 51125406
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 78891585
4-ethyl-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]piperazine-1-carboxamide
CID 113214295
(4S)-4-hydroxy-4-(hydroxymethyl)-N-[(1-phenylcyclohexyl)methyl]azepane-1-carboxamide
CID 126446437
N-[(1-phenylcyclopropyl)methyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 113213858

Frequently Asked Questions

What is the IUPAC name of N-[(1-phenylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(1-phenylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 87003007) is N-[(1-phenylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(1-phenylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(1-phenylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is O=C(NCC1(c2ccccc2)CC1)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of N-[(1-phenylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is FSTGTGZKWOBIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O/c19-18(20,21)14-23-9-4-10-24(12-11-23)16(25)22-13-17(7-8-17)15-5-2-1-3-6-15/h1-3,5-6H,4,7-14H2,(H,22,25).
What are the key properties of N-[(1-phenylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-[(1-phenylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-phenylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 87003007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).