(2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide

C24H27ClFN3O3 — CID 137455293

IUPAC(2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide
SMILESCC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(O[C@H]2CCN(c3ccccc3F)C2)c(Cl)c1
InChIInChI=1S/C24H27ClFN3O3/c1-16(30)29-12-5-4-8-22(29)24(31)27-17-9-10-23(19(25)14-17)32-18-11-13-28(15-18)21-7-3-2-6-20(21)26/h2-3,6-7,9-10,14,18,22H,4-5,8,11-13,15H2,1H3,(H,27,31)/t18-,22+/m0/s1
InChIKeyAMNSALXTOBTHPT-PGRDOPGGSA-N
MW459.95 g/mol
LogP4.48
Rot. Bonds5

About (2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide

(2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide (PubChem CID 137455293) has the molecular formula C24H27ClFN3O3 and a molecular weight of 459.95 g/mol. Its IUPAC name is (2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide
PubChem CID137455293
Molecular FormulaC24H27ClFN3O3
Molecular Weight459.95 g/mol
Exact Mass459.17
IUPAC Name(2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide
SMILESCC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(O[C@H]2CCN(c3ccccc3F)C2)c(Cl)c1
InChIInChI=1S/C24H27ClFN3O3/c1-16(30)29-12-5-4-8-22(29)24(31)27-17-9-10-23(19(25)14-17)32-18-11-13-28(15-18)21-7-3-2-6-20(21)26/h2-3,6-7,9-10,14,18,22H,4-5,8,11-13,15H2,1H3,(H,27,31)/t18-,22+/m0/s1
InChIKeyAMNSALXTOBTHPT-PGRDOPGGSA-N
XLogP4.48
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.95
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetyl-N-[3-chloro-4-[1-(2-fluoro-4-methylphenyl)piperidin-4-yl]oxyphenyl]piperidine-2-carboxamide
CID 137455224
(2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide
CID 137455285
1-acetyl-N-[3-fluoro-4-(1-phenylpiperidin-4-yl)oxyphenyl]piperidine-2-carboxamide
CID 137455203
tert-butyl (2R)-2-[[3-chloro-4-[(3S)-1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyphenyl]carbamoyl]piperidine-1-carboxylate
CID 142522190
(2R)-N-[3-chloro-4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-1-(2-pyrazol-1-ylacetyl)piperidine-2-carboxamide
CID 142522134
(2R)-N-[3-chloro-4-[(3S)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide
CID 151040923
3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyaniline
CID 142522061
(2R)-N-[3-chloro-4-[(3S)-1-(3,5-dimethylphenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-(tetrazol-1-yl)acetyl]piperidine-2-carboxamide
CID 137455183
N-[3-chloro-4-[1-(3-cyanophenyl)piperidin-4-yl]oxyphenyl]-1-methylpiperidine-2-carboxamide
CID 137455060
(2S)-1-acetyl-N-(3-chlorophenyl)pyrrolidine-2-carboxamide
CID 91903420
1-[(3-chloro-4-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61182045
(2R)-1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperidine-2-carboxamide
CID 2648526

Frequently Asked Questions

What is the IUPAC name of (2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide?
The IUPAC name of (2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide (CID 137455293) is (2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide.
What is the SMILES notation for (2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide?
The canonical SMILES for (2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide is CC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(O[C@H]2CCN(c3ccccc3F)C2)c(Cl)c1.
What is the InChIKey of (2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide?
The InChIKey is AMNSALXTOBTHPT-PGRDOPGGSA-N. The full InChI is InChI=1S/C24H27ClFN3O3/c1-16(30)29-12-5-4-8-22(29)24(31)27-17-9-10-23(19(25)14-17)32-18-11-13-28(15-18)21-7-3-2-6-20(21)26/h2-3,6-7,9-10,14,18,22H,4-5,8,11-13,15H2,1H3,(H,27,31)/t18-,22+/m0/s1.
What are the key properties of (2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide?
(2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide has a molecular weight of 459.95 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide is sourced from PubChem (CID 137455293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).