N-[(2R,4S,6S)-2-(4-chlorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]cyclopentanecarboxamide

C24H27ClFNO2 — CID 110135252

IUPACN-[(2R,4S,6S)-2-(4-chlorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]cyclopentanecarboxamide
SMILESC[C@]1(NC(=O)C2CCCC2)C[C@@H](c2ccc(F)cc2)O[C@@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H27ClFNO2/c1-24(27-23(28)18-4-2-3-5-18)14-21(16-6-10-19(25)11-7-16)29-22(15-24)17-8-12-20(26)13-9-17/h6-13,18,21-22H,2-5,14-15H2,1H3,(H,27,28)/t21-,22+,24-/m1/s1
InChIKeyQHLWUIQJIPQRNH-AOHZBQACSA-N
MW415.94 g/mol
LogP6.14
Rot. Bonds4

About N-[(2R,4S,6S)-2-(4-chlorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]cyclopentanecarboxamide

N-[(2R,4S,6S)-2-(4-chlorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]cyclopentanecarboxamide (PubChem CID 110135252) has the molecular formula C24H27ClFNO2 and a molecular weight of 415.94 g/mol. Its IUPAC name is N-[(2R,4S,6S)-2-(4-chlorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(2R,4S,6S)-2-(4-chlorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]cyclopentanecarboxamide
PubChem CID110135252
Molecular FormulaC24H27ClFNO2
Molecular Weight415.94 g/mol
Exact Mass415.17
IUPAC NameN-[(2R,4S,6S)-2-(4-chlorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]cyclopentanecarboxamide
SMILESC[C@]1(NC(=O)C2CCCC2)C[C@@H](c2ccc(F)cc2)O[C@@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H27ClFNO2/c1-24(27-23(28)18-4-2-3-5-18)14-21(16-6-10-19(25)11-7-16)29-22(15-24)17-8-12-20(26)13-9-17/h6-13,18,21-22H,2-5,14-15H2,1H3,(H,27,28)/t21-,22+,24-/m1/s1
InChIKeyQHLWUIQJIPQRNH-AOHZBQACSA-N
XLogP6.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.94
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S,6S)-2-(4-chlorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]cyclopentanecarboxamide?
The IUPAC name of N-[(2R,4S,6S)-2-(4-chlorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]cyclopentanecarboxamide (CID 110135252) is N-[(2R,4S,6S)-2-(4-chlorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(2R,4S,6S)-2-(4-chlorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[(2R,4S,6S)-2-(4-chlorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]cyclopentanecarboxamide is C[C@]1(NC(=O)C2CCCC2)C[C@@H](c2ccc(F)cc2)O[C@@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of N-[(2R,4S,6S)-2-(4-chlorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]cyclopentanecarboxamide?
The InChIKey is QHLWUIQJIPQRNH-AOHZBQACSA-N. The full InChI is InChI=1S/C24H27ClFNO2/c1-24(27-23(28)18-4-2-3-5-18)14-21(16-6-10-19(25)11-7-16)29-22(15-24)17-8-12-20(26)13-9-17/h6-13,18,21-22H,2-5,14-15H2,1H3,(H,27,28)/t21-,22+,24-/m1/s1.
What are the key properties of N-[(2R,4S,6S)-2-(4-chlorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]cyclopentanecarboxamide?
N-[(2R,4S,6S)-2-(4-chlorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]cyclopentanecarboxamide has a molecular weight of 415.94 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S,6S)-2-(4-chlorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]cyclopentanecarboxamide is sourced from PubChem (CID 110135252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).