N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]decanamide

C27H39F3N2O2 — CID 42763478

IUPACN-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]decanamide
SMILESCCCCCCCCCC(=O)N(CCCOC)Cc1cccn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H39F3N2O2/c1-3-4-5-6-7-8-9-16-26(33)32(18-12-19-34-2)22-25-15-11-17-31(25)21-23-13-10-14-24(20-23)27(28,29)30/h10-11,13-15,17,20H,3-9,12,16,18-19,21-22H2,1-2H3
InChIKeyKOBSPDYSCHRMPS-UHFFFAOYSA-N
MW480.62 g/mol
LogP7.06
Rot. Bonds16

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

N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]decanamide (PubChem CID 42763478) has the molecular formula C27H39F3N2O2 and a molecular weight of 480.62 g/mol. Its IUPAC name is N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]decanamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]decanamide
PubChem CID42763478
Molecular FormulaC27H39F3N2O2
Molecular Weight480.62 g/mol
Exact Mass480.30
IUPAC NameN-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]decanamide
SMILESCCCCCCCCCC(=O)N(CCCOC)Cc1cccn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H39F3N2O2/c1-3-4-5-6-7-8-9-16-26(33)32(18-12-19-34-2)22-25-15-11-17-31(25)21-23-13-10-14-24(20-23)27(28,29)30/h10-11,13-15,17,20H,3-9,12,16,18-19,21-22H2,1-2H3
InChIKeyKOBSPDYSCHRMPS-UHFFFAOYSA-N
XLogP7.06
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]octanamide
CID 42767683
N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]hexanamide
CID 4568943
N-(3-methoxypropyl)-3-phenyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 42763467
N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]pentanamide
CID 3587109
N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 5032060
N-(3-methoxypropyl)-2-phenoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]acetamide
CID 3295927
N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]dodecanamide
CID 4221112
(2S)-2-chloro-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 7283456
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-ethyl-2-(4-methoxyphenyl)-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]acetamide
CID 42767679
N-ethyl-3-methyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]butanamide
CID 42767680

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]decanamide?
The IUPAC name of N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]decanamide (CID 42763478) is N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]decanamide.
What is the SMILES notation for N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]decanamide?
The canonical SMILES for N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]decanamide is CCCCCCCCCC(=O)N(CCCOC)Cc1cccn1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]decanamide?
The InChIKey is KOBSPDYSCHRMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F3N2O2/c1-3-4-5-6-7-8-9-16-26(33)32(18-12-19-34-2)22-25-15-11-17-31(25)21-23-13-10-14-24(20-23)27(28,29)30/h10-11,13-15,17,20H,3-9,12,16,18-19,21-22H2,1-2H3.
What are the key properties of N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]decanamide?
N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]decanamide has a molecular weight of 480.62 g/mol, XLogP of 7.06, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]decanamide is sourced from PubChem (CID 42763478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).