N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxamide

C20H25ClF3N3O3 — CID 86895658

IUPACN-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxamide
SMILESO=C(CC(F)(F)F)N1CCN(C(=O)NCC2(c3ccccc3Cl)CCOCC2)CC1
InChIInChI=1S/C20H25ClF3N3O3/c21-16-4-2-1-3-15(16)19(5-11-30-12-6-19)14-25-18(29)27-9-7-26(8-10-27)17(28)13-20(22,23)24/h1-4H,5-14H2,(H,25,29)
InChIKeyHYUTUPMDXKDXML-UHFFFAOYSA-N
MW447.89 g/mol
LogP3.19
Rot. Bonds4

About N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxamide

N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxamide (PubChem CID 86895658) has the molecular formula C20H25ClF3N3O3 and a molecular weight of 447.89 g/mol. Its IUPAC name is N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxamide
PubChem CID86895658
Molecular FormulaC20H25ClF3N3O3
Molecular Weight447.89 g/mol
Exact Mass447.15
IUPAC NameN-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxamide
SMILESO=C(CC(F)(F)F)N1CCN(C(=O)NCC2(c3ccccc3Cl)CCOCC2)CC1
InChIInChI=1S/C20H25ClF3N3O3/c21-16-4-2-1-3-15(16)19(5-11-30-12-6-19)14-25-18(29)27-9-7-26(8-10-27)17(28)13-20(22,23)24/h1-4H,5-14H2,(H,25,29)
InChIKeyHYUTUPMDXKDXML-UHFFFAOYSA-N
XLogP3.19
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxamide with MolForge

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Related Compounds

2-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]acetamide;hydrochloride
CID 119320209
(2S,6R)-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-methyl-6-phenylmorpholine-4-carboxamide
CID 99804748
N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-(methylamino)butanamide;hydrochloride
CID 119777736
N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1,3-thiazolidine-4-carboxamide
CID 119320200
(2S)-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 95348749
(2R)-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 95348750
3-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]butanamide;hydrochloride
CID 119777768
1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 71886523
2-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-(oxan-4-yl)acetamide
CID 120792510
3-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 111105530
2-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-methoxypropanamide;hydrochloride
CID 120989233
3-[[[4-(2-chlorophenyl)oxan-4-yl]methylamino]methyl]benzoic acid
CID 122031056

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxamide?
The IUPAC name of N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxamide (CID 86895658) is N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxamide?
The canonical SMILES for N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxamide is O=C(CC(F)(F)F)N1CCN(C(=O)NCC2(c3ccccc3Cl)CCOCC2)CC1.
What is the InChIKey of N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxamide?
The InChIKey is HYUTUPMDXKDXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClF3N3O3/c21-16-4-2-1-3-15(16)19(5-11-30-12-6-19)14-25-18(29)27-9-7-26(8-10-27)17(28)13-20(22,23)24/h1-4H,5-14H2,(H,25,29).
What are the key properties of N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxamide?
N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxamide has a molecular weight of 447.89 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 86895658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).