2-chloro-N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]acetamide

C24H28ClF3N2O2 — CID 58238855

IUPAC2-chloro-N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]acetamide
SMILESCc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@H](NC(=O)CCl)CN2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H28ClF3N2O2/c1-16-10-18(12-20(11-16)24(26,27)28)17(2)32-15-23(19-6-4-3-5-7-19)9-8-21(14-29-23)30-22(31)13-25/h3-7,10-12,17,21,29H,8-9,13-15H2,1-2H3,(H,30,31)/t17-,21+,23-/m1/s1
InChIKeyPXDYLFZDJWXGLD-FRGLQRNOSA-N
MW468.95 g/mol
LogP5.09
Rot. Bonds7

About 2-chloro-N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]acetamide

2-chloro-N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]acetamide (PubChem CID 58238855) has the molecular formula C24H28ClF3N2O2 and a molecular weight of 468.95 g/mol. Its IUPAC name is 2-chloro-N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]acetamide
PubChem CID58238855
Molecular FormulaC24H28ClF3N2O2
Molecular Weight468.95 g/mol
Exact Mass468.18
IUPAC Name2-chloro-N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]acetamide
SMILESCc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@H](NC(=O)CCl)CN2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H28ClF3N2O2/c1-16-10-18(12-20(11-16)24(26,27)28)17(2)32-15-23(19-6-4-3-5-7-19)9-8-21(14-29-23)30-22(31)13-25/h3-7,10-12,17,21,29H,8-9,13-15H2,1-2H3,(H,30,31)/t17-,21+,23-/m1/s1
InChIKeyPXDYLFZDJWXGLD-FRGLQRNOSA-N
XLogP5.09
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.95
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]acetamide?
The IUPAC name of 2-chloro-N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]acetamide (CID 58238855) is 2-chloro-N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]acetamide?
The canonical SMILES for 2-chloro-N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]acetamide is Cc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@H](NC(=O)CCl)CN2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]acetamide?
The InChIKey is PXDYLFZDJWXGLD-FRGLQRNOSA-N. The full InChI is InChI=1S/C24H28ClF3N2O2/c1-16-10-18(12-20(11-16)24(26,27)28)17(2)32-15-23(19-6-4-3-5-7-19)9-8-21(14-29-23)30-22(31)13-25/h3-7,10-12,17,21,29H,8-9,13-15H2,1-2H3,(H,30,31)/t17-,21+,23-/m1/s1.
What are the key properties of 2-chloro-N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]acetamide?
2-chloro-N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]acetamide has a molecular weight of 468.95 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]acetamide is sourced from PubChem (CID 58238855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).