(2R)-2-[(2S,3R,6S)-2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide

C28H26Cl2F2N2O3 — CID 90357099

IUPAC(2R)-2-[(2S,3R,6S)-2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide
SMILESCCCC(C(N)=O)N1C(=O)[C@H](Cc2ccc(F)cc2)O[C@@H](c2ccc(Cl)c(F)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H26Cl2F2N2O3/c1-2-3-23(27(33)35)34-25(17-6-9-19(29)10-7-17)26(18-8-13-21(30)22(32)15-18)37-24(28(34)36)14-16-4-11-20(31)12-5-16/h4-13,15,23-26H,2-3,14H2,1H3,(H2,33,35)/t23?,24-,25+,26-/m0/s1
InChIKeyTTXNFURTSMZEND-VGPBXHGJSA-N
MW547.43 g/mol
LogP6.18
Rot. Bonds8

About (2R)-2-[(2S,3R,6S)-2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide

(2R)-2-[(2S,3R,6S)-2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide (PubChem CID 90357099) has the molecular formula C28H26Cl2F2N2O3 and a molecular weight of 547.43 g/mol. Its IUPAC name is (2R)-2-[(2S,3R,6S)-2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide.

Molecular Properties

Compound Name(2R)-2-[(2S,3R,6S)-2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide
PubChem CID90357099
Molecular FormulaC28H26Cl2F2N2O3
Molecular Weight547.43 g/mol
Exact Mass546.13
IUPAC Name(2R)-2-[(2S,3R,6S)-2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide
SMILESCCCC(C(N)=O)N1C(=O)[C@H](Cc2ccc(F)cc2)O[C@@H](c2ccc(Cl)c(F)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H26Cl2F2N2O3/c1-2-3-23(27(33)35)34-25(17-6-9-19(29)10-7-17)26(18-8-13-21(30)22(32)15-18)37-24(28(34)36)14-16-4-11-20(31)12-5-16/h4-13,15,23-26H,2-3,14H2,1H3,(H2,33,35)/t23?,24-,25+,26-/m0/s1
InChIKeyTTXNFURTSMZEND-VGPBXHGJSA-N
XLogP6.18
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.43
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,3R,6S)-2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide?
The IUPAC name of (2R)-2-[(2S,3R,6S)-2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide (CID 90357099) is (2R)-2-[(2S,3R,6S)-2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide.
What is the SMILES notation for (2R)-2-[(2S,3R,6S)-2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide?
The canonical SMILES for (2R)-2-[(2S,3R,6S)-2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide is CCCC(C(N)=O)N1C(=O)[C@H](Cc2ccc(F)cc2)O[C@@H](c2ccc(Cl)c(F)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[(2S,3R,6S)-2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide?
The InChIKey is TTXNFURTSMZEND-VGPBXHGJSA-N. The full InChI is InChI=1S/C28H26Cl2F2N2O3/c1-2-3-23(27(33)35)34-25(17-6-9-19(29)10-7-17)26(18-8-13-21(30)22(32)15-18)37-24(28(34)36)14-16-4-11-20(31)12-5-16/h4-13,15,23-26H,2-3,14H2,1H3,(H2,33,35)/t23?,24-,25+,26-/m0/s1.
What are the key properties of (2R)-2-[(2S,3R,6S)-2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide?
(2R)-2-[(2S,3R,6S)-2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide has a molecular weight of 547.43 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,3R,6S)-2-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide is sourced from PubChem (CID 90357099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).