1-[2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidin-1-yl]-3-methylbutan-1-one

C24H29F3N2O2 — CID 134532749

IUPAC1-[2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCOc1cc(C(F)(F)F)ccc1CNC1CCC(c2ccccc2)N1C(=O)CC(C)C
InChIInChI=1S/C24H29F3N2O2/c1-16(2)13-23(30)29-20(17-7-5-4-6-8-17)11-12-22(29)28-15-18-9-10-19(24(25,26)27)14-21(18)31-3/h4-10,14,16,20,22,28H,11-13,15H2,1-3H3
InChIKeyRIWZNPDERSNBGD-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.54
Rot. Bonds7

About 1-[2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidin-1-yl]-3-methylbutan-1-one

1-[2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 134532749) has the molecular formula C24H29F3N2O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-[2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID134532749
Molecular FormulaC24H29F3N2O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Name1-[2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCOc1cc(C(F)(F)F)ccc1CNC1CCC(c2ccccc2)N1C(=O)CC(C)C
InChIInChI=1S/C24H29F3N2O2/c1-16(2)13-23(30)29-20(17-7-5-4-6-8-17)11-12-22(29)28-15-18-9-10-19(24(25,26)27)14-21(18)31-3/h4-10,14,16,20,22,28H,11-13,15H2,1-3H3
InChIKeyRIWZNPDERSNBGD-UHFFFAOYSA-N
XLogP5.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidin-1-yl]-3-methylbutan-1-one (CID 134532749) is 1-[2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidin-1-yl]-3-methylbutan-1-one is COc1cc(C(F)(F)F)ccc1CNC1CCC(c2ccccc2)N1C(=O)CC(C)C.
What is the InChIKey of 1-[2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is RIWZNPDERSNBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O2/c1-16(2)13-23(30)29-20(17-7-5-4-6-8-17)11-12-22(29)28-15-18-9-10-19(24(25,26)27)14-21(18)31-3/h4-10,14,16,20,22,28H,11-13,15H2,1-3H3.
What are the key properties of 1-[2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidin-1-yl]-3-methylbutan-1-one?
1-[2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 434.50 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 134532749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).