N-(3-chloro-4-fluorophenyl)-3-[1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl]propanamide

C22H30ClFN4O — CID 25477537

IUPACN-(3-chloro-4-fluorophenyl)-3-[1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl]propanamide
SMILESCc1cc(C)n(C[C@@H](C)N2CCC(CCC(=O)Nc3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C22H30ClFN4O/c1-15-12-16(2)28(26-15)14-17(3)27-10-8-18(9-11-27)4-7-22(29)25-19-5-6-21(24)20(23)13-19/h5-6,12-13,17-18H,4,7-11,14H2,1-3H3,(H,25,29)/t17-/m1/s1
InChIKeyGJJGSWHFXPGGJE-QGZVFWFLSA-N
MW420.96 g/mol
LogP4.81
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-3-[1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl]propanamide

N-(3-chloro-4-fluorophenyl)-3-[1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl]propanamide (PubChem CID 25477537) has the molecular formula C22H30ClFN4O and a molecular weight of 420.96 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-[1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-[1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl]propanamide
PubChem CID25477537
Molecular FormulaC22H30ClFN4O
Molecular Weight420.96 g/mol
Exact Mass420.21
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-[1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl]propanamide
SMILESCc1cc(C)n(C[C@@H](C)N2CCC(CCC(=O)Nc3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C22H30ClFN4O/c1-15-12-16(2)28(26-15)14-17(3)27-10-8-18(9-11-27)4-7-22(29)25-19-5-6-21(24)20(23)13-19/h5-6,12-13,17-18H,4,7-11,14H2,1-3H3,(H,25,29)/t17-/m1/s1
InChIKeyGJJGSWHFXPGGJE-QGZVFWFLSA-N
XLogP4.81
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl]propanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl]propanamide (CID 25477537) is N-(3-chloro-4-fluorophenyl)-3-[1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl]propanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-[1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl]propanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-[1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl]propanamide is Cc1cc(C)n(C[C@@H](C)N2CCC(CCC(=O)Nc3ccc(F)c(Cl)c3)CC2)n1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-[1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl]propanamide?
The InChIKey is GJJGSWHFXPGGJE-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H30ClFN4O/c1-15-12-16(2)28(26-15)14-17(3)27-10-8-18(9-11-27)4-7-22(29)25-19-5-6-21(24)20(23)13-19/h5-6,12-13,17-18H,4,7-11,14H2,1-3H3,(H,25,29)/t17-/m1/s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-[1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl]propanamide?
N-(3-chloro-4-fluorophenyl)-3-[1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl]propanamide has a molecular weight of 420.96 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-[1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl]propanamide is sourced from PubChem (CID 25477537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).