N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methylbenzamide

C29H32F3N3O3 — CID 3302735

IUPACN-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methylbenzamide
SMILESCOCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)CN(C(=O)c1ccc(C)cc1)C1CC1
InChIInChI=1S/C29H32F3N3O3/c1-21-8-10-23(11-9-21)28(37)35(25-12-13-25)20-27(36)34(15-16-38-2)19-26-7-4-14-33(26)18-22-5-3-6-24(17-22)29(30,31)32/h3-11,14,17,25H,12-13,15-16,18-20H2,1-2H3
InChIKeyUZYJOZYAFVJYKH-UHFFFAOYSA-N
MW527.59 g/mol
LogP5.14
Rot. Bonds11

About N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methylbenzamide

N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methylbenzamide (PubChem CID 3302735) has the molecular formula C29H32F3N3O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methylbenzamide
PubChem CID3302735
Molecular FormulaC29H32F3N3O3
Molecular Weight527.59 g/mol
Exact Mass527.24
IUPAC NameN-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methylbenzamide
SMILESCOCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)CN(C(=O)c1ccc(C)cc1)C1CC1
InChIInChI=1S/C29H32F3N3O3/c1-21-8-10-23(11-9-21)28(37)35(25-12-13-25)20-27(36)34(15-16-38-2)19-26-7-4-14-33(26)18-22-5-3-6-24(17-22)29(30,31)32/h3-11,14,17,25H,12-13,15-16,18-20H2,1-2H3
InChIKeyUZYJOZYAFVJYKH-UHFFFAOYSA-N
XLogP5.14
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]benzamide
CID 5004501
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-[2-[benzyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide
CID 4237805
N-(2-methoxyethyl)-3-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]butanamide
CID 3518515
4-methoxy-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 42763458
3-bromo-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 42763514
N-(3-methoxypropyl)-3-phenyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 42763467
3-(2,4-dimethylphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 4004296
N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 3375800
N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]decanamide
CID 42763478
3-chloro-N-(2-methoxyethyl)-2,2-dimethyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 4031633

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methylbenzamide (CID 3302735) is N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methylbenzamide is COCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)CN(C(=O)c1ccc(C)cc1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methylbenzamide?
The InChIKey is UZYJOZYAFVJYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O3/c1-21-8-10-23(11-9-21)28(37)35(25-12-13-25)20-27(36)34(15-16-38-2)19-26-7-4-14-33(26)18-22-5-3-6-24(17-22)29(30,31)32/h3-11,14,17,25H,12-13,15-16,18-20H2,1-2H3.
What are the key properties of N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methylbenzamide?
N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methylbenzamide has a molecular weight of 527.59 g/mol, XLogP of 5.14, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methylbenzamide is sourced from PubChem (CID 3302735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).