1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-N-ethyl-2,2-dimethyl-N-propylpropan-1-amine

C27H34F2N2 — CID 171621450

IUPAC1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-N-ethyl-2,2-dimethyl-N-propylpropan-1-amine
SMILESCCCN(CC)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C27H34F2N2/c1-6-15-30(7-2)26(27(3,4)5)25-16-21(23-17-22(28)13-14-24(23)29)19-31(25)18-20-11-9-8-10-12-20/h8-14,16-17,19,26H,6-7,15,18H2,1-5H3
InChIKeyMEXZGMXCTCFBMX-UHFFFAOYSA-N
MW424.58 g/mol
LogP7.30
Rot. Bonds8

About 1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-N-ethyl-2,2-dimethyl-N-propylpropan-1-amine

1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-N-ethyl-2,2-dimethyl-N-propylpropan-1-amine (PubChem CID 171621450) has the molecular formula C27H34F2N2 and a molecular weight of 424.58 g/mol. Its IUPAC name is 1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-N-ethyl-2,2-dimethyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-N-ethyl-2,2-dimethyl-N-propylpropan-1-amine
PubChem CID171621450
Molecular FormulaC27H34F2N2
Molecular Weight424.58 g/mol
Exact Mass424.27
IUPAC Name1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-N-ethyl-2,2-dimethyl-N-propylpropan-1-amine
SMILESCCCN(CC)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C27H34F2N2/c1-6-15-30(7-2)26(27(3,4)5)25-16-21(23-17-22(28)13-14-24(23)29)19-31(25)18-20-11-9-8-10-12-20/h8-14,16-17,19,26H,6-7,15,18H2,1-5H3
InChIKeyMEXZGMXCTCFBMX-UHFFFAOYSA-N
XLogP7.30
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(1,2-dihydroxyethyl)amino]butanoic acid
CID 135183326
N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid
CID 177311111
N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2-methylpropyl]-N-ethyl-2-hydroxyacetamide
CID 145216336
ethyl N-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate
CID 175290260
4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(methylamino)propyl]amino]-4-oxobutanoic acid
CID 166977556
3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylbenzoyl)amino]propylcarbamic acid
CID 175107487
(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-(4-oxohexyl)butanamide
CID 159908565
2-amino-N-[2-[(2-aminoacetyl)amino]ethyl]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide
CID 145101070
(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethanamine
CID 121428658
2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-propylsulfanylacetyl)amino]propyl]carbamate
CID 172688635
2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate
CID 134175097
(2R)-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]pentanedioic acid
CID 130469316

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-N-ethyl-2,2-dimethyl-N-propylpropan-1-amine?
The IUPAC name of 1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-N-ethyl-2,2-dimethyl-N-propylpropan-1-amine (CID 171621450) is 1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-N-ethyl-2,2-dimethyl-N-propylpropan-1-amine.
What is the SMILES notation for 1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-N-ethyl-2,2-dimethyl-N-propylpropan-1-amine?
The canonical SMILES for 1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-N-ethyl-2,2-dimethyl-N-propylpropan-1-amine is CCCN(CC)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.
What is the InChIKey of 1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-N-ethyl-2,2-dimethyl-N-propylpropan-1-amine?
The InChIKey is MEXZGMXCTCFBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N2/c1-6-15-30(7-2)26(27(3,4)5)25-16-21(23-17-22(28)13-14-24(23)29)19-31(25)18-20-11-9-8-10-12-20/h8-14,16-17,19,26H,6-7,15,18H2,1-5H3.
What are the key properties of 1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-N-ethyl-2,2-dimethyl-N-propylpropan-1-amine?
1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-N-ethyl-2,2-dimethyl-N-propylpropan-1-amine has a molecular weight of 424.58 g/mol, XLogP of 7.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-N-ethyl-2,2-dimethyl-N-propylpropan-1-amine is sourced from PubChem (CID 171621450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).