N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]-4-fluorophenyl]ethyl]acetamide

C27H29ClFN3O2 — CID 46931950

IUPACN-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]-4-fluorophenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc(F)cc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1
InChIInChI=1S/C27H29ClFN3O2/c1-17(33)31-11-7-18-3-5-21(29)15-24(18)19-4-6-23(26(28)13-19)25-16-30-10-8-22(25)20-9-12-32(2)27(34)14-20/h3-6,9,12-15,22,25,30H,7-8,10-11,16H2,1-2H3,(H,31,33)/t22-,25+/m1/s1
InChIKeyJEBKTZVZTIJWRJ-RDGATRHJSA-N
MW482.00 g/mol
LogP4.38
Rot. Bonds6

About N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]-4-fluorophenyl]ethyl]acetamide

N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]-4-fluorophenyl]ethyl]acetamide (PubChem CID 46931950) has the molecular formula C27H29ClFN3O2 and a molecular weight of 482.00 g/mol. Its IUPAC name is N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]-4-fluorophenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]-4-fluorophenyl]ethyl]acetamide
PubChem CID46931950
Molecular FormulaC27H29ClFN3O2
Molecular Weight482.00 g/mol
Exact Mass481.19
IUPAC NameN-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]-4-fluorophenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc(F)cc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1
InChIInChI=1S/C27H29ClFN3O2/c1-17(33)31-11-7-18-3-5-21(29)15-24(18)19-4-6-23(26(28)13-19)25-16-30-10-8-22(25)20-9-12-32(2)27(34)14-20/h3-6,9,12-15,22,25,30H,7-8,10-11,16H2,1-2H3,(H,31,33)/t22-,25+/m1/s1
InChIKeyJEBKTZVZTIJWRJ-RDGATRHJSA-N
XLogP4.38
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.00
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]-4-fluorophenyl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]-4-fluorophenyl]ethyl]acetamide (CID 46931950) is N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]-4-fluorophenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]-4-fluorophenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]-4-fluorophenyl]ethyl]acetamide is CC(=O)NCCc1ccc(F)cc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1.
What is the InChIKey of N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]-4-fluorophenyl]ethyl]acetamide?
The InChIKey is JEBKTZVZTIJWRJ-RDGATRHJSA-N. The full InChI is InChI=1S/C27H29ClFN3O2/c1-17(33)31-11-7-18-3-5-21(29)15-24(18)19-4-6-23(26(28)13-19)25-16-30-10-8-22(25)20-9-12-32(2)27(34)14-20/h3-6,9,12-15,22,25,30H,7-8,10-11,16H2,1-2H3,(H,31,33)/t22-,25+/m1/s1.
What are the key properties of N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]-4-fluorophenyl]ethyl]acetamide?
N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]-4-fluorophenyl]ethyl]acetamide has a molecular weight of 482.00 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]-4-fluorophenyl]ethyl]acetamide is sourced from PubChem (CID 46931950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).