(2S)-2-chloro-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide

C20H24ClF3N2O2 — CID 7283456

IUPAC(2S)-2-chloro-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
SMILESCOCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)[C@H](C)Cl
InChIInChI=1S/C20H24ClF3N2O2/c1-15(21)19(27)26(10-5-11-28-2)14-18-8-4-9-25(18)13-16-6-3-7-17(12-16)20(22,23)24/h3-4,6-9,12,15H,5,10-11,13-14H2,1-2H3/t15-/m0/s1
InChIKeyUCAUXOALXSMCEJ-HNNXBMFYSA-N
MW416.87 g/mol
LogP4.55
Rot. Bonds9

About (2S)-2-chloro-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide

(2S)-2-chloro-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide (PubChem CID 7283456) has the molecular formula C20H24ClF3N2O2 and a molecular weight of 416.87 g/mol. Its IUPAC name is (2S)-2-chloro-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-chloro-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
PubChem CID7283456
Molecular FormulaC20H24ClF3N2O2
Molecular Weight416.87 g/mol
Exact Mass416.15
IUPAC Name(2S)-2-chloro-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
SMILESCOCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)[C@H](C)Cl
InChIInChI=1S/C20H24ClF3N2O2/c1-15(21)19(27)26(10-5-11-28-2)14-18-8-4-9-25(18)13-16-6-3-7-17(12-16)20(22,23)24/h3-4,6-9,12,15H,5,10-11,13-14H2,1-2H3/t15-/m0/s1
InChIKeyUCAUXOALXSMCEJ-HNNXBMFYSA-N
XLogP4.55
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxypropyl)-3-phenyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 42763467
N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]decanamide
CID 42763478
4-methoxy-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 42763458
N-(2-methoxyethyl)-3-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]butanamide
CID 3518515
N-(3-methoxypropyl)-2-phenoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]acetamide
CID 3295927
3-chloro-N-(2-methoxyethyl)-2,2-dimethyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 4031633
N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3582787
4-chloro-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3987815
N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]octanamide
CID 42767683
N-benzyl-2-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 3455354
N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]hexanamide
CID 4568943
3-bromo-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 42763514

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide?
The IUPAC name of (2S)-2-chloro-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide (CID 7283456) is (2S)-2-chloro-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-chloro-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-chloro-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide is COCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)[C@H](C)Cl.
What is the InChIKey of (2S)-2-chloro-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide?
The InChIKey is UCAUXOALXSMCEJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24ClF3N2O2/c1-15(21)19(27)26(10-5-11-28-2)14-18-8-4-9-25(18)13-16-6-3-7-17(12-16)20(22,23)24/h3-4,6-9,12,15H,5,10-11,13-14H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-2-chloro-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide?
(2S)-2-chloro-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide has a molecular weight of 416.87 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide is sourced from PubChem (CID 7283456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).