N-[2-[2-[3-chloro-4-[(3S,4S)-4-pyridin-3-ylpiperidin-3-yl]phenyl]phenyl]ethyl]acetamide

C26H28ClN3O — CID 46932796

IUPACN-[2-[2-[3-chloro-4-[(3S,4S)-4-pyridin-3-ylpiperidin-3-yl]phenyl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2cccnc2)c(Cl)c1
InChIInChI=1S/C26H28ClN3O/c1-18(31)30-14-10-19-5-2-3-7-22(19)20-8-9-24(26(27)15-20)25-17-29-13-11-23(25)21-6-4-12-28-16-21/h2-9,12,15-16,23,25,29H,10-11,13-14,17H2,1H3,(H,30,31)/t23-,25+/m1/s1
InChIKeyJZXXXZXRYGKIQA-NOZRDPDXSA-N
MW433.98 g/mol
LogP4.94
Rot. Bonds6

About N-[2-[2-[3-chloro-4-[(3S,4S)-4-pyridin-3-ylpiperidin-3-yl]phenyl]phenyl]ethyl]acetamide

N-[2-[2-[3-chloro-4-[(3S,4S)-4-pyridin-3-ylpiperidin-3-yl]phenyl]phenyl]ethyl]acetamide (PubChem CID 46932796) has the molecular formula C26H28ClN3O and a molecular weight of 433.98 g/mol. Its IUPAC name is N-[2-[2-[3-chloro-4-[(3S,4S)-4-pyridin-3-ylpiperidin-3-yl]phenyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[3-chloro-4-[(3S,4S)-4-pyridin-3-ylpiperidin-3-yl]phenyl]phenyl]ethyl]acetamide
PubChem CID46932796
Molecular FormulaC26H28ClN3O
Molecular Weight433.98 g/mol
Exact Mass433.19
IUPAC NameN-[2-[2-[3-chloro-4-[(3S,4S)-4-pyridin-3-ylpiperidin-3-yl]phenyl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2cccnc2)c(Cl)c1
InChIInChI=1S/C26H28ClN3O/c1-18(31)30-14-10-19-5-2-3-7-22(19)20-8-9-24(26(27)15-20)25-17-29-13-11-23(25)21-6-4-12-28-16-21/h2-9,12,15-16,23,25,29H,10-11,13-14,17H2,1H3,(H,30,31)/t23-,25+/m1/s1
InChIKeyJZXXXZXRYGKIQA-NOZRDPDXSA-N
XLogP4.94
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.98
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-chloro-4-[(3S,4S)-4-pyridin-3-ylpiperidin-3-yl]phenyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[3-chloro-4-[(3S,4S)-4-pyridin-3-ylpiperidin-3-yl]phenyl]phenyl]ethyl]acetamide (CID 46932796) is N-[2-[2-[3-chloro-4-[(3S,4S)-4-pyridin-3-ylpiperidin-3-yl]phenyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[3-chloro-4-[(3S,4S)-4-pyridin-3-ylpiperidin-3-yl]phenyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[3-chloro-4-[(3S,4S)-4-pyridin-3-ylpiperidin-3-yl]phenyl]phenyl]ethyl]acetamide is CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2cccnc2)c(Cl)c1.
What is the InChIKey of N-[2-[2-[3-chloro-4-[(3S,4S)-4-pyridin-3-ylpiperidin-3-yl]phenyl]phenyl]ethyl]acetamide?
The InChIKey is JZXXXZXRYGKIQA-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H28ClN3O/c1-18(31)30-14-10-19-5-2-3-7-22(19)20-8-9-24(26(27)15-20)25-17-29-13-11-23(25)21-6-4-12-28-16-21/h2-9,12,15-16,23,25,29H,10-11,13-14,17H2,1H3,(H,30,31)/t23-,25+/m1/s1.
What are the key properties of N-[2-[2-[3-chloro-4-[(3S,4S)-4-pyridin-3-ylpiperidin-3-yl]phenyl]phenyl]ethyl]acetamide?
N-[2-[2-[3-chloro-4-[(3S,4S)-4-pyridin-3-ylpiperidin-3-yl]phenyl]phenyl]ethyl]acetamide has a molecular weight of 433.98 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-chloro-4-[(3S,4S)-4-pyridin-3-ylpiperidin-3-yl]phenyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 46932796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).