(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide

C20H27F2N3O — CID 25376872

IUPAC(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide
SMILESC=CCNC(=O)N1CC[C@H](C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C20H27F2N3O/c1-2-9-23-20(26)25-12-8-16(14-25)15-6-10-24(11-7-15)13-17-4-3-5-18(21)19(17)22/h2-5,15-16H,1,6-14H2,(H,23,26)/t16-/m0/s1
InChIKeyOPTJJDWJMYMEIM-INIZCTEOSA-N
MW363.45 g/mol
LogP3.39
Rot. Bonds5

About (3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide

(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide (PubChem CID 25376872) has the molecular formula C20H27F2N3O and a molecular weight of 363.45 g/mol. Its IUPAC name is (3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide
PubChem CID25376872
Molecular FormulaC20H27F2N3O
Molecular Weight363.45 g/mol
Exact Mass363.21
IUPAC Name(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide
SMILESC=CCNC(=O)N1CC[C@H](C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C20H27F2N3O/c1-2-9-23-20(26)25-12-8-16(14-25)15-6-10-24(11-7-15)13-17-4-3-5-18(21)19(17)22/h2-5,15-16H,1,6-14H2,(H,23,26)/t16-/m0/s1
InChIKeyOPTJJDWJMYMEIM-INIZCTEOSA-N
XLogP3.39
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide
CID 45202534
cyclopentyl-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]methanone
CID 42307382
N-[2-[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 42214232
[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
CID 42304355
methyl 5-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-5-oxopentanoate
CID 25490723
[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 45180036
[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 25376236
1-[(2,3-difluorophenyl)methyl]-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]piperidine
CID 42392649
[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone
CID 42341549
1-[4-[(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
CID 91921242
2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]acetic acid
CID 79606347
4-(2,6-difluorophenyl)-N-prop-2-enylpiperazine-1-carboxamide
CID 113103755

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide?
The IUPAC name of (3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide (CID 25376872) is (3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide is C=CCNC(=O)N1CC[C@H](C2CCN(Cc3cccc(F)c3F)CC2)C1.
What is the InChIKey of (3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide?
The InChIKey is OPTJJDWJMYMEIM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27F2N3O/c1-2-9-23-20(26)25-12-8-16(14-25)15-6-10-24(11-7-15)13-17-4-3-5-18(21)19(17)22/h2-5,15-16H,1,6-14H2,(H,23,26)/t16-/m0/s1.
What are the key properties of (3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide?
(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide has a molecular weight of 363.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide is sourced from PubChem (CID 25376872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).