N-benzyl-1-[(2S)-5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methanamine

C33H35F6NO3 — CID 87748855

IUPACN-benzyl-1-[(2S)-5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methanamine
SMILESC[C@@H](O[C@H]1OCC[C@@H](C2CC[C@@H](CNCc3ccccc3)O2)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H35F6NO3/c1-21(24-16-25(32(34,35)36)18-26(17-24)33(37,38)39)42-31-30(23-10-6-3-7-11-23)28(14-15-41-31)29-13-12-27(43-29)20-40-19-22-8-4-2-5-9-22/h2-11,16-18,21,27-31,40H,12-15,19-20H2,1H3/t21-,27+,28+,29?,30?,31-/m1/s1
InChIKeyKGZUCHLJQTYWRK-AHTGPZKXSA-N
MW607.64 g/mol
LogP8.29
Rot. Bonds9

About N-benzyl-1-[(2S)-5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methanamine

N-benzyl-1-[(2S)-5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methanamine (PubChem CID 87748855) has the molecular formula C33H35F6NO3 and a molecular weight of 607.64 g/mol. Its IUPAC name is N-benzyl-1-[(2S)-5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methanamine.

Molecular Properties

Compound NameN-benzyl-1-[(2S)-5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methanamine
PubChem CID87748855
Molecular FormulaC33H35F6NO3
Molecular Weight607.64 g/mol
Exact Mass607.25
IUPAC NameN-benzyl-1-[(2S)-5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methanamine
SMILESC[C@@H](O[C@H]1OCC[C@@H](C2CC[C@@H](CNCc3ccccc3)O2)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H35F6NO3/c1-21(24-16-25(32(34,35)36)18-26(17-24)33(37,38)39)42-31-30(23-10-6-3-7-11-23)28(14-15-41-31)29-13-12-27(43-29)20-40-19-22-8-4-2-5-9-22/h2-11,16-18,21,27-31,40H,12-15,19-20H2,1H3/t21-,27+,28+,29?,30?,31-/m1/s1
InChIKeyKGZUCHLJQTYWRK-AHTGPZKXSA-N
XLogP8.29
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.64
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(2S)-5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methanamine?
The IUPAC name of N-benzyl-1-[(2S)-5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methanamine (CID 87748855) is N-benzyl-1-[(2S)-5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methanamine.
What is the SMILES notation for N-benzyl-1-[(2S)-5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methanamine?
The canonical SMILES for N-benzyl-1-[(2S)-5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methanamine is C[C@@H](O[C@H]1OCC[C@@H](C2CC[C@@H](CNCc3ccccc3)O2)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-benzyl-1-[(2S)-5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methanamine?
The InChIKey is KGZUCHLJQTYWRK-AHTGPZKXSA-N. The full InChI is InChI=1S/C33H35F6NO3/c1-21(24-16-25(32(34,35)36)18-26(17-24)33(37,38)39)42-31-30(23-10-6-3-7-11-23)28(14-15-41-31)29-13-12-27(43-29)20-40-19-22-8-4-2-5-9-22/h2-11,16-18,21,27-31,40H,12-15,19-20H2,1H3/t21-,27+,28+,29?,30?,31-/m1/s1.
What are the key properties of N-benzyl-1-[(2S)-5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methanamine?
N-benzyl-1-[(2S)-5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methanamine has a molecular weight of 607.64 g/mol, XLogP of 8.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(2S)-5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methanamine is sourced from PubChem (CID 87748855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).