(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole

C31H25F10NO2 — CID 164610531

IUPAC(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@@H]2C1=NO[C@@H]2c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H25F10NO2/c1-14(2)22-12-24(26(43-3)13-25(22)32)19-5-4-16(29(33,34)35)11-23(19)20-6-7-21-27(20)42-44-28(21)15-8-17(30(36,37)38)10-18(9-15)31(39,40)41/h4-5,8-14,20-21,28H,6-7H2,1-3H3/t20-,21+,28+/m0/s1
InChIKeyKICMOLVIKZKIJI-BALWLHIASA-N
MW633.53 g/mol
LogP10.30
Rot. Bonds5

About (3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole

(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole (PubChem CID 164610531) has the molecular formula C31H25F10NO2 and a molecular weight of 633.53 g/mol. Its IUPAC name is (3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole.

Molecular Properties

Compound Name(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole
PubChem CID164610531
Molecular FormulaC31H25F10NO2
Molecular Weight633.53 g/mol
Exact Mass633.17
IUPAC Name(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@@H]2C1=NO[C@@H]2c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H25F10NO2/c1-14(2)22-12-24(26(43-3)13-25(22)32)19-5-4-16(29(33,34)35)11-23(19)20-6-7-21-27(20)42-44-28(21)15-8-17(30(36,37)38)10-18(9-15)31(39,40)41/h4-5,8-14,20-21,28H,6-7H2,1-3H3/t20-,21+,28+/m0/s1
InChIKeyKICMOLVIKZKIJI-BALWLHIASA-N
XLogP10.30
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.53
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole?
The IUPAC name of (3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole (CID 164610531) is (3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole.
What is the SMILES notation for (3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole?
The canonical SMILES for (3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole is COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@@H]2C1=NO[C@@H]2c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole?
The InChIKey is KICMOLVIKZKIJI-BALWLHIASA-N. The full InChI is InChI=1S/C31H25F10NO2/c1-14(2)22-12-24(26(43-3)13-25(22)32)19-5-4-16(29(33,34)35)11-23(19)20-6-7-21-27(20)42-44-28(21)15-8-17(30(36,37)38)10-18(9-15)31(39,40)41/h4-5,8-14,20-21,28H,6-7H2,1-3H3/t20-,21+,28+/m0/s1.
What are the key properties of (3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole?
(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole has a molecular weight of 633.53 g/mol, XLogP of 10.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-6-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole is sourced from PubChem (CID 164610531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).