N-[(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide

C17H22ClFN2O2 — CID 91915707

IUPACN-[(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide
SMILESO=C(N[C@@H]1CN(Cc2ccc(Cl)cc2F)CC[C@@H]1CO)C1CC1
InChIInChI=1S/C17H22ClFN2O2/c18-14-4-3-12(15(19)7-14)8-21-6-5-13(10-22)16(9-21)20-17(23)11-1-2-11/h3-4,7,11,13,16,22H,1-2,5-6,8-10H2,(H,20,23)/t13-,16-/m1/s1
InChIKeyJVYBQUMODGAKAW-CZUORRHYSA-N
MW340.83 g/mol
LogP2.19
Rot. Bonds5

About N-[(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide

N-[(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide (PubChem CID 91915707) has the molecular formula C17H22ClFN2O2 and a molecular weight of 340.83 g/mol. Its IUPAC name is N-[(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide
PubChem CID91915707
Molecular FormulaC17H22ClFN2O2
Molecular Weight340.83 g/mol
Exact Mass340.14
IUPAC NameN-[(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide
SMILESO=C(N[C@@H]1CN(Cc2ccc(Cl)cc2F)CC[C@@H]1CO)C1CC1
InChIInChI=1S/C17H22ClFN2O2/c18-14-4-3-12(15(19)7-14)8-21-6-5-13(10-22)16(9-21)20-17(23)11-1-2-11/h3-4,7,11,13,16,22H,1-2,5-6,8-10H2,(H,20,23)/t13-,16-/m1/s1
InChIKeyJVYBQUMODGAKAW-CZUORRHYSA-N
XLogP2.19
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 134714356
1-[(4-chloro-2-fluorophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 99826811
[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 114858032
1-[(4-chloro-2-fluorophenyl)methyl]-N-pentan-3-ylpiperidine-4-carboxamide
CID 100689176
1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 99827159
N-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide
CID 100638288
1-[(4-chloro-2-fluorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 100684521
N-cyclopropyl-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-3-carboxamide
CID 166602867
N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46444939
1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpiperidin-3-ol
CID 105357465
1-[(4-chloro-2-fluorophenyl)methyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 100684708
1-[(4-chloro-2-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 100684761

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide (CID 91915707) is N-[(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide is O=C(N[C@@H]1CN(Cc2ccc(Cl)cc2F)CC[C@@H]1CO)C1CC1.
What is the InChIKey of N-[(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide?
The InChIKey is JVYBQUMODGAKAW-CZUORRHYSA-N. The full InChI is InChI=1S/C17H22ClFN2O2/c18-14-4-3-12(15(19)7-14)8-21-6-5-13(10-22)16(9-21)20-17(23)11-1-2-11/h3-4,7,11,13,16,22H,1-2,5-6,8-10H2,(H,20,23)/t13-,16-/m1/s1.
What are the key properties of N-[(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide?
N-[(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide has a molecular weight of 340.83 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 91915707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).