N-[(1S)-2-(2,4-difluorophenyl)-1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]ethyl]-N-methylpropanamide

C25H29F3N2O3 — CID 42382240

IUPACN-[(1S)-2-(2,4-difluorophenyl)-1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]ethyl]-N-methylpropanamide
SMILESCCC(=O)N(C)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)c2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C25H29F3N2O3/c1-4-24(31)29(2)22(14-17-5-7-19(26)15-20(17)27)16-9-11-30(12-10-16)25(32)18-6-8-23(33-3)21(28)13-18/h5-8,13,15-16,22H,4,9-12,14H2,1-3H3/t22-/m0/s1
InChIKeyYICBIEYVVZQZJN-QFIPXVFZSA-N
MW462.51 g/mol
LogP4.44
Rot. Bonds7

About N-[(1S)-2-(2,4-difluorophenyl)-1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]ethyl]-N-methylpropanamide

N-[(1S)-2-(2,4-difluorophenyl)-1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]ethyl]-N-methylpropanamide (PubChem CID 42382240) has the molecular formula C25H29F3N2O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is N-[(1S)-2-(2,4-difluorophenyl)-1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]ethyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[(1S)-2-(2,4-difluorophenyl)-1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]ethyl]-N-methylpropanamide
PubChem CID42382240
Molecular FormulaC25H29F3N2O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC NameN-[(1S)-2-(2,4-difluorophenyl)-1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]ethyl]-N-methylpropanamide
SMILESCCC(=O)N(C)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)c2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C25H29F3N2O3/c1-4-24(31)29(2)22(14-17-5-7-19(26)15-20(17)27)16-9-11-30(12-10-16)25(32)18-6-8-23(33-3)21(28)13-18/h5-8,13,15-16,22H,4,9-12,14H2,1-3H3/t22-/m0/s1
InChIKeyYICBIEYVVZQZJN-QFIPXVFZSA-N
XLogP4.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2,4-difluorophenyl)-1-[1-[4-(5-methylfuran-2-yl)benzoyl]piperidin-4-yl]ethyl]-N-methylpropanamide
CID 118754965
N-[(1R)-2-(2,4-difluorophenyl)-1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]ethyl]-N-methylpropanamide
CID 42321493
N-[(1S)-2-(2,4-difluorophenyl)-1-(1-propanoylpiperidin-4-yl)ethyl]-N-methylcyclopropanecarboxamide
CID 42539918
[4-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 63597078
(3-fluoro-4-methoxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627165
[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 80678015
N-[2-(2,4-difluorophenyl)-1-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
CID 45220656
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
(3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone
CID 63394230
ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-(3-fluoro-4-methoxybenzoyl)piperidine-3-carboxylate
CID 42393007
cyclohexyl-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]methanone
CID 110801032
N-[2-(4-fluorophenyl)-1-[1-(4-phenylbenzoyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 45241996

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(2,4-difluorophenyl)-1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]ethyl]-N-methylpropanamide?
The IUPAC name of N-[(1S)-2-(2,4-difluorophenyl)-1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]ethyl]-N-methylpropanamide (CID 42382240) is N-[(1S)-2-(2,4-difluorophenyl)-1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]ethyl]-N-methylpropanamide.
What is the SMILES notation for N-[(1S)-2-(2,4-difluorophenyl)-1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]ethyl]-N-methylpropanamide?
The canonical SMILES for N-[(1S)-2-(2,4-difluorophenyl)-1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]ethyl]-N-methylpropanamide is CCC(=O)N(C)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)c2ccc(OC)c(F)c2)CC1.
What is the InChIKey of N-[(1S)-2-(2,4-difluorophenyl)-1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]ethyl]-N-methylpropanamide?
The InChIKey is YICBIEYVVZQZJN-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29F3N2O3/c1-4-24(31)29(2)22(14-17-5-7-19(26)15-20(17)27)16-9-11-30(12-10-16)25(32)18-6-8-23(33-3)21(28)13-18/h5-8,13,15-16,22H,4,9-12,14H2,1-3H3/t22-/m0/s1.
What are the key properties of N-[(1S)-2-(2,4-difluorophenyl)-1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]ethyl]-N-methylpropanamide?
N-[(1S)-2-(2,4-difluorophenyl)-1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]ethyl]-N-methylpropanamide has a molecular weight of 462.51 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(2,4-difluorophenyl)-1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]ethyl]-N-methylpropanamide is sourced from PubChem (CID 42382240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).