4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid

C23H25F3N2O4 — CID 90353917

IUPAC4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)C1CCCCN1Cc1cccc(OC(F)(F)F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H25F3N2O4/c1-15(17-8-10-18(11-9-17)22(30)31)27-21(29)20-7-2-3-12-28(20)14-16-5-4-6-19(13-16)32-23(24,25)26/h4-6,8-11,13,15,20H,2-3,7,12,14H2,1H3,(H,27,29)(H,30,31)/t15-,20?/m0/s1
InChIKeyYNHAEQSFAXJJNA-OOJLDXBWSA-N
MW450.46 g/mol
LogP4.52
Rot. Bonds7

About 4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid (PubChem CID 90353917) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid
PubChem CID90353917
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Name4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)C1CCCCN1Cc1cccc(OC(F)(F)F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H25F3N2O4/c1-15(17-8-10-18(11-9-17)22(30)31)27-21(29)20-7-2-3-12-28(20)14-16-5-4-6-19(13-16)32-23(24,25)26/h4-6,8-11,13,15,20H,2-3,7,12,14H2,1H3,(H,27,29)(H,30,31)/t15-,20?/m0/s1
InChIKeyYNHAEQSFAXJJNA-OOJLDXBWSA-N
XLogP4.52
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid
CID 86731631
4-[(1S)-1-[[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 71186628
methyl 4-[1-[[1-[(3,4-difluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoate
CID 78024191
(2R)-1-benzyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 35528693
4-[1-[[(4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 71186324
methyl 4-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122220426
lithium 4-[(1S)-1-[[1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate
CID 71186631
4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030872
N-[2-[(2S)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-2-yl]ethyl]acetamide
CID 95718043
(2R)-1-acetyl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 51729148
1-(furan-2-carbonyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 46399806
4-[(1S)-1-[[(3R)-4-[[3-(4-carbamoyl-2-hydroxyphenyl)phenyl]methyl]morpholine-3-carbonyl]amino]ethyl]benzoic acid
CID 170764319

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid (CID 90353917) is 4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)C1CCCCN1Cc1cccc(OC(F)(F)F)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is YNHAEQSFAXJJNA-OOJLDXBWSA-N. The full InChI is InChI=1S/C23H25F3N2O4/c1-15(17-8-10-18(11-9-17)22(30)31)27-21(29)20-7-2-3-12-28(20)14-16-5-4-6-19(13-16)32-23(24,25)26/h4-6,8-11,13,15,20H,2-3,7,12,14H2,1H3,(H,27,29)(H,30,31)/t15-,20?/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 450.46 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 90353917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).