6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6-oxohexanoic acid

C30H33F3N2O3 — CID 15605152

IUPAC6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6-oxohexanoic acid
SMILESC[C@@H](NC[C@H]1CN(C(=O)CCCCC(=O)O)C[C@@H]1c1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIInChI=1S/C30H33F3N2O3/c1-20(25-13-7-9-21-8-2-3-12-26(21)25)34-17-23-18-35(28(36)14-4-5-15-29(37)38)19-27(23)22-10-6-11-24(16-22)30(31,32)33/h2-3,6-13,16,20,23,27,34H,4-5,14-15,17-19H2,1H3,(H,37,38)/t20-,23+,27-/m1/s1
InChIKeyBRYAPZULRPVYSK-PCGJDWNTSA-N
MW526.60 g/mol
LogP6.40
Rot. Bonds10

About 6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6-oxohexanoic acid

6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6-oxohexanoic acid (PubChem CID 15605152) has the molecular formula C30H33F3N2O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is 6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6-oxohexanoic acid
PubChem CID15605152
Molecular FormulaC30H33F3N2O3
Molecular Weight526.60 g/mol
Exact Mass526.24
IUPAC Name6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6-oxohexanoic acid
SMILESC[C@@H](NC[C@H]1CN(C(=O)CCCCC(=O)O)C[C@@H]1c1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIInChI=1S/C30H33F3N2O3/c1-20(25-13-7-9-21-8-2-3-12-26(21)25)34-17-23-18-35(28(36)14-4-5-15-29(37)38)19-27(23)22-10-6-11-24(16-22)30(31,32)33/h2-3,6-13,16,20,23,27,34H,4-5,14-15,17-19H2,1H3,(H,37,38)/t20-,23+,27-/m1/s1
InChIKeyBRYAPZULRPVYSK-PCGJDWNTSA-N
XLogP6.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 15983695
N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 15983818
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-naphthalen-1-ylpropanoic acid
CID 44376511
N-(1-benzylpiperidin-4-yl)-3-cyclopentyl-N-[[3-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid
CID 44534838
(2R,3S)-3-[[(2S)-2-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
CID 168301053
(2S)-2,6-diamino-N-hexyl-N-(naphthalen-1-ylmethyl)hexanamide;bis(2,2,2-trifluoroacetic acid)
CID 145948426
(2S)-2,6-diamino-N-butyl-N-(naphthalen-1-ylmethyl)hexanamide;bis(2,2,2-trifluoroacetic acid)
CID 145948425
(2S)-2,6-diamino-N-(naphthalen-1-ylmethyl)-N-octylhexanamide;bis(2,2,2-trifluoroacetic acid)
CID 145948427
(2S)-2,6-diamino-N-decyl-N-(naphthalen-1-ylmethyl)hexanamide;bis(2,2,2-trifluoroacetic acid)
CID 145948428
(2S)-2,6-diamino-N-dodecyl-N-(naphthalen-1-ylmethyl)hexanamide;bis(2,2,2-trifluoroacetic acid)
CID 145948430
(R)-N-(1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propanamide
CID 24855929
3-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]propanoic acid
CID 42601459

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6-oxohexanoic acid?
The IUPAC name of 6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6-oxohexanoic acid (CID 15605152) is 6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6-oxohexanoic acid?
The canonical SMILES for 6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6-oxohexanoic acid is C[C@@H](NC[C@H]1CN(C(=O)CCCCC(=O)O)C[C@@H]1c1cccc(C(F)(F)F)c1)c1cccc2ccccc12.
What is the InChIKey of 6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6-oxohexanoic acid?
The InChIKey is BRYAPZULRPVYSK-PCGJDWNTSA-N. The full InChI is InChI=1S/C30H33F3N2O3/c1-20(25-13-7-9-21-8-2-3-12-26(21)25)34-17-23-18-35(28(36)14-4-5-15-29(37)38)19-27(23)22-10-6-11-24(16-22)30(31,32)33/h2-3,6-13,16,20,23,27,34H,4-5,14-15,17-19H2,1H3,(H,37,38)/t20-,23+,27-/m1/s1.
What are the key properties of 6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6-oxohexanoic acid?
6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6-oxohexanoic acid has a molecular weight of 526.60 g/mol, XLogP of 6.40, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6-oxohexanoic acid is sourced from PubChem (CID 15605152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).