4-fluoro-N-[[(3R,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

C30H32F4N2O — CID 98634800

IUPAC4-fluoro-N-[[(3R,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1cccc(CN2C[C@H](CN(C(=O)c3ccc(F)cc3)C(C)C)[C@@H](c3cccc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C30H32F4N2O/c1-20(2)36(29(37)23-10-12-27(31)13-11-23)18-25-17-35(16-22-7-4-6-21(3)14-22)19-28(25)24-8-5-9-26(15-24)30(32,33)34/h4-15,20,25,28H,16-19H2,1-3H3/t25-,28-/m1/s1
InChIKeyQUHIANOGRRULSF-LEAFIULHSA-N
MW512.59 g/mol
LogP6.92
Rot. Bonds7

About 4-fluoro-N-[[(3R,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

4-fluoro-N-[[(3R,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 98634800) has the molecular formula C30H32F4N2O and a molecular weight of 512.59 g/mol. Its IUPAC name is 4-fluoro-N-[[(3R,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[[(3R,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID98634800
Molecular FormulaC30H32F4N2O
Molecular Weight512.59 g/mol
Exact Mass512.25
IUPAC Name4-fluoro-N-[[(3R,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1cccc(CN2C[C@H](CN(C(=O)c3ccc(F)cc3)C(C)C)[C@@H](c3cccc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C30H32F4N2O/c1-20(2)36(29(37)23-10-12-27(31)13-11-23)18-25-17-35(16-22-7-4-6-21(3)14-22)19-28(25)24-8-5-9-26(15-24)30(32,33)34/h4-15,20,25,28H,16-19H2,1-3H3/t25-,28-/m1/s1
InChIKeyQUHIANOGRRULSF-LEAFIULHSA-N
XLogP6.92
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(3R,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-fluoro-N-[[(3R,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 98634800) is 4-fluoro-N-[[(3R,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-fluoro-N-[[(3R,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-fluoro-N-[[(3R,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is Cc1cccc(CN2C[C@H](CN(C(=O)c3ccc(F)cc3)C(C)C)[C@@H](c3cccc(C(F)(F)F)c3)C2)c1.
What is the InChIKey of 4-fluoro-N-[[(3R,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is QUHIANOGRRULSF-LEAFIULHSA-N. The full InChI is InChI=1S/C30H32F4N2O/c1-20(2)36(29(37)23-10-12-27(31)13-11-23)18-25-17-35(16-22-7-4-6-21(3)14-22)19-28(25)24-8-5-9-26(15-24)30(32,33)34/h4-15,20,25,28H,16-19H2,1-3H3/t25-,28-/m1/s1.
What are the key properties of 4-fluoro-N-[[(3R,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
4-fluoro-N-[[(3R,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 512.59 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(3R,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 98634800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).