1-[3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide

C18H22F2N2O2 — CID 45230163

IUPAC1-[3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(C(=O)N2CCCC(CCc3ccc(F)c(F)c3)C2)CC1
InChIInChI=1S/C18H22F2N2O2/c19-14-6-5-12(10-15(14)20)3-4-13-2-1-9-22(11-13)17(24)18(7-8-18)16(21)23/h5-6,10,13H,1-4,7-9,11H2,(H2,21,23)
InChIKeyMBNOIIMIMLMAJB-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.40
Rot. Bonds5

About 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide

1-[3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide (PubChem CID 45230163) has the molecular formula C18H22F2N2O2 and a molecular weight of 336.38 g/mol. Its IUPAC name is 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide
PubChem CID45230163
Molecular FormulaC18H22F2N2O2
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name1-[3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(C(=O)N2CCCC(CCc3ccc(F)c(F)c3)C2)CC1
InChIInChI=1S/C18H22F2N2O2/c19-14-6-5-12(10-15(14)20)3-4-13-2-1-9-22(11-13)17(24)18(7-8-18)16(21)23/h5-6,10,13H,1-4,7-9,11H2,(H2,21,23)
InChIKeyMBNOIIMIMLMAJB-UHFFFAOYSA-N
XLogP2.40
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56870699
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
CID 45226907
1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 95554785
[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(furan-3-yl)methanone
CID 42191853
[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 42298601
[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 95545441
1-[(3R)-3-[(4-fluorophenoxy)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide
CID 95862503
[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 95554467
5-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one
CID 95502942
[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 25455738
5-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 95476499
(1-aminocyclobutyl)-[(3R)-3-(2-phenylethyl)piperidin-1-yl]methanone
CID 95556760

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide (CID 45230163) is 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide is NC(=O)C1(C(=O)N2CCCC(CCc3ccc(F)c(F)c3)C2)CC1.
What is the InChIKey of 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide?
The InChIKey is MBNOIIMIMLMAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O2/c19-14-6-5-12(10-15(14)20)3-4-13-2-1-9-22(11-13)17(24)18(7-8-18)16(21)23/h5-6,10,13H,1-4,7-9,11H2,(H2,21,23).
What are the key properties of 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide?
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide has a molecular weight of 336.38 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 45230163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).