(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-propyl-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one

C28H25ClF6N2O3 — CID 87252413

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-propyl-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCCCc1ccc(-c2cc(Cl)ccc2OC)c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)n1
InChIInChI=1S/C28H25ClF6N2O3/c1-4-5-20-7-8-21(22-13-19(29)6-9-24(22)39-3)23(36-20)14-37-15(2)25(40-26(37)38)16-10-17(27(30,31)32)12-18(11-16)28(33,34)35/h6-13,15,25H,4-5,14H2,1-3H3/t15-,25-/m0/s1
InChIKeySKLOCAUHJMIPPG-MQNRADLISA-N
MW586.96 g/mol
LogP8.48
Rot. Bonds7

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-propyl-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-propyl-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 87252413) has the molecular formula C28H25ClF6N2O3 and a molecular weight of 586.96 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-propyl-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-propyl-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID87252413
Molecular FormulaC28H25ClF6N2O3
Molecular Weight586.96 g/mol
Exact Mass586.15
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-propyl-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCCCc1ccc(-c2cc(Cl)ccc2OC)c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)n1
InChIInChI=1S/C28H25ClF6N2O3/c1-4-5-20-7-8-21(22-13-19(29)6-9-24(22)39-3)23(36-20)14-37-15(2)25(40-26(37)38)16-10-17(27(30,31)32)12-18(11-16)28(33,34)35/h6-13,15,25H,4-5,14H2,1-3H3/t15-,25-/m0/s1
InChIKeySKLOCAUHJMIPPG-MQNRADLISA-N
XLogP8.48
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.96
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-propyl-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

3-{3-[2-({(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-6-oxa-4-azaspiro[2.4]hept-4-yl}methyl)-6-(trifluoromethyl)pyridin-3-yl]-4-methoxyphenyl}propanoic acid
CID 76286133
(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 164622982
Propyl-carbamic acid 1-[2-(4-chloro-2,6-dimethyl-phenoxy)-3,6-dimethyl-pyridin-4-yl]-2,2,2-trifluoro-ethyl ester
CID 10275329
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3-methoxy-6-methyl-1-oxidopyridin-2-yl)-5-(trifluoromethyl)benzyl]-4-methyl-1,3-oxazolidin-2-one
CID 11534543
(4S,5R)-5-(2-chloropyridin-4-yl)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 11685246
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-chloro-6-propan-2-ylpyridin-2-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 11721475
(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-{[6-chloro-3-(4-fluoro-5-isopropyl-2-methoxyphenyl)pyridin-2-yl]methyl}-4-methyl-1,3-oxazinan-2-one
CID 24739433
(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-{[3-(4-fluoro-5-isopropyl-2-methoxyphenyl)-6-isopropenylpyridin-2-yl]methyl}-4-methyl-1,3-oxazinan-2-one
CID 24739434
(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-{[3-(4-fluoro-5-isopropyl-2-methoxyphenyl)-6-isopropylpyridin-2-yl]methyl}-4-methyl-1,3-oxazinan-2-one
CID 24739597
(4S,6S)-6-[3,5-bis(trifluoromethyl)phenyl]-3-({6-chloro-3-[5-(2-hydroxy-1,1-dimethylethyl)-2-methoxyphenyl]pyridine-2-yl}methyl)-4-methyl-1,3-oxazinan-2-one
CID 24739598
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[6-chloro-3-(4-fluoro-5-isopropyl-2-methoxyphenyl)pyridin-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 24969552
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[5-(4-fluoro-5-isopropyl-2-methoxyphenyl)-2-(trifluoromethyl)pyridin-4-yl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 24969644

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-propyl-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-propyl-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 87252413) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-propyl-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-propyl-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-propyl-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is CCCc1ccc(-c2cc(Cl)ccc2OC)c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)n1.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-propyl-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is SKLOCAUHJMIPPG-MQNRADLISA-N. The full InChI is InChI=1S/C28H25ClF6N2O3/c1-4-5-20-7-8-21(22-13-19(29)6-9-24(22)39-3)23(36-20)14-37-15(2)25(40-26(37)38)16-10-17(27(30,31)32)12-18(11-16)28(33,34)35/h6-13,15,25H,4-5,14H2,1-3H3/t15-,25-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-propyl-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-propyl-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 586.96 g/mol, XLogP of 8.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-propyl-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 87252413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).