N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-2-pyrrolidin-1-ylbenzamide

C19H23F2N3O2 — CID 172887707

IUPACN-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-2-pyrrolidin-1-ylbenzamide
SMILESC=CC(=O)N1CCC(F)(F)[C@H](NC(=O)c2ccccc2N2CCCC2)C1
InChIInChI=1S/C19H23F2N3O2/c1-2-17(25)24-12-9-19(20,21)16(13-24)22-18(26)14-7-3-4-8-15(14)23-10-5-6-11-23/h2-4,7-8,16H,1,5-6,9-13H2,(H,22,26)/t16-/m1/s1
InChIKeyVLECBGWJXMNCTJ-MRXNPFEDSA-N
MW363.41 g/mol
LogP2.44
Rot. Bonds4

About N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-2-pyrrolidin-1-ylbenzamide

N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-2-pyrrolidin-1-ylbenzamide (PubChem CID 172887707) has the molecular formula C19H23F2N3O2 and a molecular weight of 363.41 g/mol. Its IUPAC name is N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-2-pyrrolidin-1-ylbenzamide
PubChem CID172887707
Molecular FormulaC19H23F2N3O2
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC NameN-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-2-pyrrolidin-1-ylbenzamide
SMILESC=CC(=O)N1CCC(F)(F)[C@H](NC(=O)c2ccccc2N2CCCC2)C1
InChIInChI=1S/C19H23F2N3O2/c1-2-17(25)24-12-9-19(20,21)16(13-24)22-18(26)14-7-3-4-8-15(14)23-10-5-6-11-23/h2-4,7-8,16H,1,5-6,9-13H2,(H,22,26)/t16-/m1/s1
InChIKeyVLECBGWJXMNCTJ-MRXNPFEDSA-N
XLogP2.44
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 10556164
2-amino-N-[2-[[(3R)-1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-2-pyrrolidin-1-ylbenzamide (CID 172887707) is N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-2-pyrrolidin-1-ylbenzamide is C=CC(=O)N1CCC(F)(F)[C@H](NC(=O)c2ccccc2N2CCCC2)C1.
What is the InChIKey of N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-2-pyrrolidin-1-ylbenzamide?
The InChIKey is VLECBGWJXMNCTJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23F2N3O2/c1-2-17(25)24-12-9-19(20,21)16(13-24)22-18(26)14-7-3-4-8-15(14)23-10-5-6-11-23/h2-4,7-8,16H,1,5-6,9-13H2,(H,22,26)/t16-/m1/s1.
What are the key properties of N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-2-pyrrolidin-1-ylbenzamide?
N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-2-pyrrolidin-1-ylbenzamide has a molecular weight of 363.41 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 172887707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).