1-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]imidazolidin-2-one

C19H26ClF3N6O — CID 165408177

IUPAC1-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]imidazolidin-2-one
SMILESNCC1CCN(C2NC(c3ccc(C(F)(F)F)c(Cl)c3)NCC2N2CCNC2=O)C1
InChIInChI=1S/C19H26ClF3N6O/c20-14-7-12(1-2-13(14)19(21,22)23)16-26-9-15(29-6-4-25-18(29)30)17(27-16)28-5-3-11(8-24)10-28/h1-2,7,11,15-17,26-27H,3-6,8-10,24H2,(H,25,30)
InChIKeyNBBZRTZBBWWEBT-UHFFFAOYSA-N
MW446.91 g/mol
LogP1.55
Rot. Bonds4

About 1-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]imidazolidin-2-one

1-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]imidazolidin-2-one (PubChem CID 165408177) has the molecular formula C19H26ClF3N6O and a molecular weight of 446.91 g/mol. Its IUPAC name is 1-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]imidazolidin-2-one
PubChem CID165408177
Molecular FormulaC19H26ClF3N6O
Molecular Weight446.91 g/mol
Exact Mass446.18
IUPAC Name1-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]imidazolidin-2-one
SMILESNCC1CCN(C2NC(c3ccc(C(F)(F)F)c(Cl)c3)NCC2N2CCNC2=O)C1
InChIInChI=1S/C19H26ClF3N6O/c20-14-7-12(1-2-13(14)19(21,22)23)16-26-9-15(29-6-4-25-18(29)30)17(27-16)28-5-3-11(8-24)10-28/h1-2,7,11,15-17,26-27H,3-6,8-10,24H2,(H,25,30)
InChIKeyNBBZRTZBBWWEBT-UHFFFAOYSA-N
XLogP1.55
TPSA85.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

US10343992, Example 137
CID 134363680
(S)-N-((R or S)-(3-chloro-4-fluoro-phenyl)(cis-2,6-dimethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl)methyl)-2-oxoimidazolidine-4-carboxamide
CID 166905047
US11802122, Example 77B
CID 169429120
(4S)-N-[(3-chloro-4-fluorophenyl)-[3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 162520750
US11572374, Example 23-1
CID 167339628
1-[1-[[4-(Trifluoromethyl)phenyl]methyl]piperidin-4-yl]imidazolidin-2-one
CID 56815345
1-[(2-Chlorophenyl)methyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-methylurea
CID 72018530
2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 134793475
US11802122, Example 77A
CID 178348103
1-Benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]imidazolidin-2-one
CID 23029541
1-[[2-Chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclohexylimidazolidin-2-one
CID 57921316
1-[[2-Chloro-4-(trifluoromethyl)phenyl]methyl]-3-piperidin-1-ylimidazolidin-2-one
CID 57921577

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]imidazolidin-2-one?
The IUPAC name of 1-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]imidazolidin-2-one (CID 165408177) is 1-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]imidazolidin-2-one.
What is the SMILES notation for 1-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]imidazolidin-2-one?
The canonical SMILES for 1-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]imidazolidin-2-one is NCC1CCN(C2NC(c3ccc(C(F)(F)F)c(Cl)c3)NCC2N2CCNC2=O)C1.
What is the InChIKey of 1-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]imidazolidin-2-one?
The InChIKey is NBBZRTZBBWWEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClF3N6O/c20-14-7-12(1-2-13(14)19(21,22)23)16-26-9-15(29-6-4-25-18(29)30)17(27-16)28-5-3-11(8-24)10-28/h1-2,7,11,15-17,26-27H,3-6,8-10,24H2,(H,25,30).
What are the key properties of 1-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]imidazolidin-2-one?
1-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]imidazolidin-2-one has a molecular weight of 446.91 g/mol, XLogP of 1.55, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]imidazolidin-2-one is sourced from PubChem (CID 165408177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).