[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid

C24H25Cl2FN4O4 — CID 90185281

IUPAC[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@@H]1CN(C(=O)C2CCN(C(=O)c3ccc(F)cn3)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H25Cl2FN4O4/c1-29(24(34)35)21-13-31(12-17(21)15-2-4-18(25)19(26)10-15)22(32)14-6-8-30(9-7-14)23(33)20-5-3-16(27)11-28-20/h2-5,10-11,14,17,21H,6-9,12-13H2,1H3,(H,34,35)/t17-,21+/m0/s1
InChIKeyYPJAJRJVSYXQEI-LAUBAEHRSA-N
MW523.39 g/mol
LogP3.98
Rot. Bonds4

About [(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid

[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid (PubChem CID 90185281) has the molecular formula C24H25Cl2FN4O4 and a molecular weight of 523.39 g/mol. Its IUPAC name is [(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
PubChem CID90185281
Molecular FormulaC24H25Cl2FN4O4
Molecular Weight523.39 g/mol
Exact Mass522.12
IUPAC Name[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@@H]1CN(C(=O)C2CCN(C(=O)c3ccc(F)cn3)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H25Cl2FN4O4/c1-29(24(34)35)21-13-31(12-17(21)15-2-4-18(25)19(26)10-15)22(32)14-6-8-30(9-7-14)23(33)20-5-3-16(27)11-28-20/h2-5,10-11,14,17,21H,6-9,12-13H2,1H3,(H,34,35)/t17-,21+/m0/s1
InChIKeyYPJAJRJVSYXQEI-LAUBAEHRSA-N
XLogP3.98
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-Dichlorophenyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10835365
[2-(3,4-Dichloro-benzyl)-1,3-dioxo-1,2,3,4-tetrahydro-pyrrolo[1,2-a]pyrazin-4-yl]-acetic acid
CID 10642706
(3,4-Dichlorophenyl)-[4-fluoro-4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-yl]methanone
CID 11795026
2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]acetamide
CID 71547606
2-[(4S)-7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 72697202
N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 68928842
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-5-bromo-N-methylpyridine-2-carboxamide
CID 68932301
(3,4-Dichlorophenyl)-[4-[[(3-fluoro-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10620749
3,4-dichloro-N-[3-[4-[(4-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid
CID 44525570
[2-[6-(3-Chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 56660086
[2-[6-(3-Chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 56667000
1-[1-[(4-chlorophenyl)methyl]-4-fluoropyrrole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide
CID 72737425

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
The IUPAC name of [(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid (CID 90185281) is [(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid is CN(C(=O)O)[C@@H]1CN(C(=O)C2CCN(C(=O)c3ccc(F)cn3)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
The InChIKey is YPJAJRJVSYXQEI-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H25Cl2FN4O4/c1-29(24(34)35)21-13-31(12-17(21)15-2-4-18(25)19(26)10-15)22(32)14-6-8-30(9-7-14)23(33)20-5-3-16(27)11-28-20/h2-5,10-11,14,17,21H,6-9,12-13H2,1H3,(H,34,35)/t17-,21+/m0/s1.
What are the key properties of [(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid has a molecular weight of 523.39 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 90185281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).