(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol

C29H25F10NO2 — CID 85470307

IUPAC(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1/C=N/[C@@H](C)[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H25F10NO2/c1-14(2)22-11-23(25(42-4)12-24(22)30)21-6-5-18(27(31,32)33)9-17(21)13-40-15(3)26(41)16-7-19(28(34,35)36)10-20(8-16)29(37,38)39/h5-15,26,41H,1-4H3/b40-13+/t15-,26-/m0/s1
InChIKeyDQPGJQQMXPDCOI-CNHDEEAYSA-N
MW609.50 g/mol
LogP9.22
Rot. Bonds7

About (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol

(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol (PubChem CID 85470307) has the molecular formula C29H25F10NO2 and a molecular weight of 609.50 g/mol. Its IUPAC name is (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol.

Molecular Properties

Compound Name(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol
PubChem CID85470307
Molecular FormulaC29H25F10NO2
Molecular Weight609.50 g/mol
Exact Mass609.17
IUPAC Name(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1/C=N/[C@@H](C)[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H25F10NO2/c1-14(2)22-11-23(25(42-4)12-24(22)30)21-6-5-18(27(31,32)33)9-17(21)13-40-15(3)26(41)16-7-19(28(34,35)36)10-20(8-16)29(37,38)39/h5-15,26,41H,1-4H3/b40-13+/t15-,26-/m0/s1
InChIKeyDQPGJQQMXPDCOI-CNHDEEAYSA-N
XLogP9.22
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.50
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4'-(trifluoromethoxy)-1,1'-biphenyl-4-yl]-4,5-dihydro-1,3-oxazole
CID 11607562
(4S,5R)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 11607563
2-(2,6-Difluorophenyl)-4-(4-(4-hydroxy-3-n-propylphenyl)phenyl)-2-oxazoline
CID 15411076
2-(2,6-Difluorophenyl)-4-[4-(4-propan-2-yloxy-3-propylphenyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 15411077
2-(2,6-Difluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 19046996
2-(2,6-difluorophenyl)-4-(3-methyl-4'-trifluoromethoxybiphenyl-4-yl)-5,6-dihydro(4H)1,3-oxazine
CID 22115244
(4S,5R)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 59069369
(4S,5R)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)-2-methylphenyl]-5-methyl-4,5-dihydro-1,3-oxazole
CID 59069387
(4R,5R)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 59069388
(4S,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 59069398
(4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 59069409
(4S,5R)-5-methyl-2-(2-methylphenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 59069410

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol?
The IUPAC name of (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol (CID 85470307) is (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol.
What is the SMILES notation for (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol?
The canonical SMILES for (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol is COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1/C=N/[C@@H](C)[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol?
The InChIKey is DQPGJQQMXPDCOI-CNHDEEAYSA-N. The full InChI is InChI=1S/C29H25F10NO2/c1-14(2)22-11-23(25(42-4)12-24(22)30)21-6-5-18(27(31,32)33)9-17(21)13-40-15(3)26(41)16-7-19(28(34,35)36)10-20(8-16)29(37,38)39/h5-15,26,41H,1-4H3/b40-13+/t15-,26-/m0/s1.
What are the key properties of (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol?
(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol has a molecular weight of 609.50 g/mol, XLogP of 9.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol is sourced from PubChem (CID 85470307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).