N-[4-(3,4-difluorophenyl)butan-2-yl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide

C18H27F2N3O — CID 91661432

IUPACN-[4-(3,4-difluorophenyl)butan-2-yl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
SMILESCC(CCc1ccc(F)c(F)c1)NC(=O)N1CCC(CN(C)C)C1
InChIInChI=1S/C18H27F2N3O/c1-13(4-5-14-6-7-16(19)17(20)10-14)21-18(24)23-9-8-15(12-23)11-22(2)3/h6-7,10,13,15H,4-5,8-9,11-12H2,1-3H3,(H,21,24)
InChIKeyMDMGCWPPFVJFQE-UHFFFAOYSA-N
MW339.43 g/mol
LogP2.88
Rot. Bonds6

About N-[4-(3,4-difluorophenyl)butan-2-yl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide

N-[4-(3,4-difluorophenyl)butan-2-yl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide (PubChem CID 91661432) has the molecular formula C18H27F2N3O and a molecular weight of 339.43 g/mol. Its IUPAC name is N-[4-(3,4-difluorophenyl)butan-2-yl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-difluorophenyl)butan-2-yl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
PubChem CID91661432
Molecular FormulaC18H27F2N3O
Molecular Weight339.43 g/mol
Exact Mass339.21
IUPAC NameN-[4-(3,4-difluorophenyl)butan-2-yl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
SMILESCC(CCc1ccc(F)c(F)c1)NC(=O)N1CCC(CN(C)C)C1
InChIInChI=1S/C18H27F2N3O/c1-13(4-5-14-6-7-16(19)17(20)10-14)21-18(24)23-9-8-15(12-23)11-22(2)3/h6-7,10,13,15H,4-5,8-9,11-12H2,1-3H3,(H,21,24)
InChIKeyMDMGCWPPFVJFQE-UHFFFAOYSA-N
XLogP2.88
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-N-[(2R)-4-(3,4-difluorophenyl)butan-2-yl]-3-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide
CID 98852154
(3S)-N-[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
CID 99628195
(3R)-3-[[ethyl(methyl)amino]methyl]-N-[(2R)-1-(3-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxamide
CID 129378442
1-[(3S)-3-[[(4-chloro-3-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone
CID 97156859
3-[(dimethylamino)methyl]-N-(2-naphthalen-2-ylethyl)pyrrolidine-1-carboxamide
CID 91661425
(3S)-3-[(dimethylamino)methyl]-N-(2-naphthalen-2-ylethyl)pyrrolidine-1-carboxamide
CID 99626273
3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid
CID 122065991
(3S)-3-[(dimethylamino)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]pyrrolidine-1-carboxamide
CID 99625620
(2R)-N-[(2R)-4-(3,4-difluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide
CID 100642737
3-[(dimethylamino)methyl]-N-[1-(oxolan-2-yl)propan-2-yl]pyrrolidine-1-carboxamide
CID 86816948
(3R)-3-[(dimethylamino)methyl]-N-[(1S)-1-(4-propan-2-ylsulfanylphenyl)ethyl]pyrrolidine-1-carboxamide
CID 99626946
4-(hydroxymethyl)-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]piperidine-1-carboxamide
CID 110901487

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-difluorophenyl)butan-2-yl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[4-(3,4-difluorophenyl)butan-2-yl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide (CID 91661432) is N-[4-(3,4-difluorophenyl)butan-2-yl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-(3,4-difluorophenyl)butan-2-yl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-(3,4-difluorophenyl)butan-2-yl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide is CC(CCc1ccc(F)c(F)c1)NC(=O)N1CCC(CN(C)C)C1.
What is the InChIKey of N-[4-(3,4-difluorophenyl)butan-2-yl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide?
The InChIKey is MDMGCWPPFVJFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O/c1-13(4-5-14-6-7-16(19)17(20)10-14)21-18(24)23-9-8-15(12-23)11-22(2)3/h6-7,10,13,15H,4-5,8-9,11-12H2,1-3H3,(H,21,24).
What are the key properties of N-[4-(3,4-difluorophenyl)butan-2-yl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide?
N-[4-(3,4-difluorophenyl)butan-2-yl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide has a molecular weight of 339.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-difluorophenyl)butan-2-yl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 91661432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).