N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxamide

C24H30F6N2O2 — CID 24954412

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(CC2CC2)CCN(CC2CCOCC2)C1
InChIInChI=1S/C24H30F6N2O2/c25-23(26,27)19-9-18(10-20(11-19)24(28,29)30)13-31-21(33)22(12-16-1-2-16)5-6-32(15-22)14-17-3-7-34-8-4-17/h9-11,16-17H,1-8,12-15H2,(H,31,33)
InChIKeyWYADLQCLEGDJFB-UHFFFAOYSA-N
MW492.50 g/mol
LogP5.26
Rot. Bonds7

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 24954412) has the molecular formula C24H30F6N2O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID24954412
Molecular FormulaC24H30F6N2O2
Molecular Weight492.50 g/mol
Exact Mass492.22
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(CC2CC2)CCN(CC2CCOCC2)C1
InChIInChI=1S/C24H30F6N2O2/c25-23(26,27)19-9-18(10-20(11-19)24(28,29)30)13-31-21(33)22(12-16-1-2-16)5-6-32(15-22)14-17-3-7-34-8-4-17/h9-11,16-17H,1-8,12-15H2,(H,31,33)
InChIKeyWYADLQCLEGDJFB-UHFFFAOYSA-N
XLogP5.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxamide (CID 24954412) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(CC2CC2)CCN(CC2CCOCC2)C1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is WYADLQCLEGDJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F6N2O2/c25-23(26,27)19-9-18(10-20(11-19)24(28,29)30)13-31-21(33)22(12-16-1-2-16)5-6-32(15-22)14-17-3-7-34-8-4-17/h9-11,16-17H,1-8,12-15H2,(H,31,33).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 492.50 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 24954412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).