(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-[methyl(1,1,1-trifluoropropan-2-yl)amino]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

C32H35F9N2O3 — CID 89052483

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-[methyl(1,1,1-trifluoropropan-2-yl)amino]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(N(C)C(C)C(F)(F)F)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1
InChIInChI=1S/C32H35F9N2O3/c1-17-27(19-11-21(31(36,37)38)13-22(12-19)32(39,40)41)46-28(44)43(17)16-20-15-29(3,4)10-9-24(20)25-14-23(7-8-26(25)45-6)42(5)18(2)30(33,34)35/h7-8,11-14,17-18,27H,9-10,15-16H2,1-6H3/t17-,18?,27-/m0/s1
InChIKeyQTKIWIJXJKYLDU-RWSLIWHUSA-N
MW666.63 g/mol
LogP9.67
Rot. Bonds7

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-[methyl(1,1,1-trifluoropropan-2-yl)amino]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-[methyl(1,1,1-trifluoropropan-2-yl)amino]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 89052483) has the molecular formula C32H35F9N2O3 and a molecular weight of 666.63 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-[methyl(1,1,1-trifluoropropan-2-yl)amino]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-[methyl(1,1,1-trifluoropropan-2-yl)amino]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID89052483
Molecular FormulaC32H35F9N2O3
Molecular Weight666.63 g/mol
Exact Mass666.25
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-[methyl(1,1,1-trifluoropropan-2-yl)amino]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(N(C)C(C)C(F)(F)F)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1
InChIInChI=1S/C32H35F9N2O3/c1-17-27(19-11-21(31(36,37)38)13-22(12-19)32(39,40)41)46-28(44)43(17)16-20-15-29(3,4)10-9-24(20)25-14-23(7-8-26(25)45-6)42(5)18(2)30(33,34)35/h7-8,11-14,17-18,27H,9-10,15-16H2,1-6H3/t17-,18?,27-/m0/s1
InChIKeyQTKIWIJXJKYLDU-RWSLIWHUSA-N
XLogP9.67
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.63
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-Benzyl-5-fluoro-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 132574281
5-Benzyl-5-fluoro-3-(4-methoxyphenyl)-4-methyl-1,3-oxazolidin-2-one
CID 141482635
5-Fluoro-3-(4-methoxyphenyl)-5-[(3-methylphenyl)methyl]-1,3-oxazolidin-2-one
CID 141482645
5-Fluoro-3-(4-methoxyphenyl)-5-(1-phenylethyl)-1,3-oxazolidin-2-one
CID 141482652
5-(4-Fluorophenyl)-4-(2-pyrrolidin-1-ylethoxy)-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one
CID 73507655
3-Ethyl-7-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]pyridin-3-yl]-1,3-benzoxazol-2-one
CID 117880251
3-[2-(3,4-Difluorophenyl)-4-methoxyphenyl]-1,3-oxazolidin-2-one
CID 135017863
(4S)-4-benzyl-3-[(Z)-4,4,4-trifluoro-3-(4-methoxyanilino)but-2-enoyl]-1,3-oxazolidin-2-one
CID 102328779
5-(methoxymethyl)-3-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-chromen-6-yl]-1,3-oxazolidin-2-one
CID 9798910
(5S)-(-)-5-[4-(4-fluorobenzyl)-1-piperidinylmethyl]-3-(4-methoxyphenyl)-oxazolidin-2-one
CID 9865613
(5R)-5-(methoxymethyl)-3-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-chromen-6-yl]-1,3-oxazolidin-2-one
CID 10959310
3-[2-(2-Phenylmethoxy-3,3,3-trifluoropropyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-5(R)-methoxymethyloxazolidin-2-one
CID 11005117

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-[methyl(1,1,1-trifluoropropan-2-yl)amino]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-[methyl(1,1,1-trifluoropropan-2-yl)amino]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 89052483) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-[methyl(1,1,1-trifluoropropan-2-yl)amino]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-[methyl(1,1,1-trifluoropropan-2-yl)amino]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-[methyl(1,1,1-trifluoropropan-2-yl)amino]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1ccc(N(C)C(C)C(F)(F)F)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-[methyl(1,1,1-trifluoropropan-2-yl)amino]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is QTKIWIJXJKYLDU-RWSLIWHUSA-N. The full InChI is InChI=1S/C32H35F9N2O3/c1-17-27(19-11-21(31(36,37)38)13-22(12-19)32(39,40)41)46-28(44)43(17)16-20-15-29(3,4)10-9-24(20)25-14-23(7-8-26(25)45-6)42(5)18(2)30(33,34)35/h7-8,11-14,17-18,27H,9-10,15-16H2,1-6H3/t17-,18?,27-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-[methyl(1,1,1-trifluoropropan-2-yl)amino]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-[methyl(1,1,1-trifluoropropan-2-yl)amino]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 666.63 g/mol, XLogP of 9.67, 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-[[2-[2-methoxy-5-[methyl(1,1,1-trifluoropropan-2-yl)amino]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89052483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).