[(1S,2S,4S)-2-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentyl]-morpholin-4-ylmethanone

C25H29F3N2O3 — CID 146120324

IUPAC[(1S,2S,4S)-2-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentyl]-morpholin-4-ylmethanone
SMILESCOc1ccc([C@H]2C[C@H](NCc3cccc(C(F)(F)F)c3)C[C@@H]2C(=O)N2CCOCC2)cc1
InChIInChI=1S/C25H29F3N2O3/c1-32-21-7-5-18(6-8-21)22-14-20(15-23(22)24(31)30-9-11-33-12-10-30)29-16-17-3-2-4-19(13-17)25(26,27)28/h2-8,13,20,22-23,29H,9-12,14-16H2,1H3/t20-,22+,23-/m0/s1
InChIKeyXCJVEMAPMXJCLS-WWNPGLIZSA-N
MW462.51 g/mol
LogP4.22
Rot. Bonds6

About [(1S,2S,4S)-2-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentyl]-morpholin-4-ylmethanone

[(1S,2S,4S)-2-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentyl]-morpholin-4-ylmethanone (PubChem CID 146120324) has the molecular formula C25H29F3N2O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is [(1S,2S,4S)-2-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(1S,2S,4S)-2-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentyl]-morpholin-4-ylmethanone
PubChem CID146120324
Molecular FormulaC25H29F3N2O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Name[(1S,2S,4S)-2-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentyl]-morpholin-4-ylmethanone
SMILESCOc1ccc([C@H]2C[C@H](NCc3cccc(C(F)(F)F)c3)C[C@@H]2C(=O)N2CCOCC2)cc1
InChIInChI=1S/C25H29F3N2O3/c1-32-21-7-5-18(6-8-21)22-14-20(15-23(22)24(31)30-9-11-33-12-10-30)29-16-17-3-2-4-19(13-17)25(26,27)28/h2-8,13,20,22-23,29H,9-12,14-16H2,1H3/t20-,22+,23-/m0/s1
InChIKeyXCJVEMAPMXJCLS-WWNPGLIZSA-N
XLogP4.22
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-2-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentyl]-morpholin-4-ylmethanone?
The IUPAC name of [(1S,2S,4S)-2-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentyl]-morpholin-4-ylmethanone (CID 146120324) is [(1S,2S,4S)-2-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(1S,2S,4S)-2-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentyl]-morpholin-4-ylmethanone?
The canonical SMILES for [(1S,2S,4S)-2-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentyl]-morpholin-4-ylmethanone is COc1ccc([C@H]2C[C@H](NCc3cccc(C(F)(F)F)c3)C[C@@H]2C(=O)N2CCOCC2)cc1.
What is the InChIKey of [(1S,2S,4S)-2-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentyl]-morpholin-4-ylmethanone?
The InChIKey is XCJVEMAPMXJCLS-WWNPGLIZSA-N. The full InChI is InChI=1S/C25H29F3N2O3/c1-32-21-7-5-18(6-8-21)22-14-20(15-23(22)24(31)30-9-11-33-12-10-30)29-16-17-3-2-4-19(13-17)25(26,27)28/h2-8,13,20,22-23,29H,9-12,14-16H2,1H3/t20-,22+,23-/m0/s1.
What are the key properties of [(1S,2S,4S)-2-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentyl]-morpholin-4-ylmethanone?
[(1S,2S,4S)-2-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentyl]-morpholin-4-ylmethanone has a molecular weight of 462.51 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-2-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 146120324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).