[1-[2-(aminomethyl)-4-methoxyphenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-benzylpiperidin-4-yl)carbamic acid

C25H28F3N5O3 — CID 18549788

IUPAC[1-[2-(aminomethyl)-4-methoxyphenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-benzylpiperidin-4-yl)carbamic acid
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2N(C(=O)O)C2CCN(Cc3ccccc3)CC2)c(CN)c1
InChIInChI=1S/C25H28F3N5O3/c1-36-20-7-8-21(18(13-20)15-29)33-23(14-22(30-33)25(26,27)28)32(24(34)35)19-9-11-31(12-10-19)16-17-5-3-2-4-6-17/h2-8,13-14,19H,9-12,15-16,29H2,1H3,(H,34,35)
InChIKeyLLLQBWIEUVEWGX-UHFFFAOYSA-N
MW503.53 g/mol
LogP4.51
Rot. Bonds7

About [1-[2-(aminomethyl)-4-methoxyphenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-benzylpiperidin-4-yl)carbamic acid

[1-[2-(aminomethyl)-4-methoxyphenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-benzylpiperidin-4-yl)carbamic acid (PubChem CID 18549788) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is [1-[2-(aminomethyl)-4-methoxyphenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-benzylpiperidin-4-yl)carbamic acid.

Molecular Properties

Compound Name[1-[2-(aminomethyl)-4-methoxyphenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-benzylpiperidin-4-yl)carbamic acid
PubChem CID18549788
Molecular FormulaC25H28F3N5O3
Molecular Weight503.53 g/mol
Exact Mass503.21
IUPAC Name[1-[2-(aminomethyl)-4-methoxyphenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-benzylpiperidin-4-yl)carbamic acid
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2N(C(=O)O)C2CCN(Cc3ccccc3)CC2)c(CN)c1
InChIInChI=1S/C25H28F3N5O3/c1-36-20-7-8-21(18(13-20)15-29)33-23(14-22(30-33)25(26,27)28)32(24(34)35)19-9-11-31(12-10-19)16-17-5-3-2-4-6-17/h2-8,13-14,19H,9-12,15-16,29H2,1H3,(H,34,35)
InChIKeyLLLQBWIEUVEWGX-UHFFFAOYSA-N
XLogP4.51
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-benzylpiperidin-4-yl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 10310621
N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-phenylacetamide
CID 91635293
N-benzyl-1-[(4-methoxyphenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid
CID 2910855
N-(3-methoxyphenyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 46054408
4-methoxy-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-phenylbenzamide
CID 46047925
(4-amino-5-chloro-2-methoxyphenyl)-(1-benzylpiperidin-4-yl)carbamic acid
CID 23341826
N-(1-benzylpiperidin-4-yl)-N-(3-methoxyphenyl)-3-methylbutanamide
CID 46047800
N-(4-fluorophenyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2-methylpropanamide
CID 42853264
N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]-4-fluoro-N-phenylbenzamide
CID 46054236
1-benzyl-4-[3-(5-methoxy-2-nitrophenyl)propyl]piperidine
CID 58181207
2-(2,5-dimethoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 78806167
2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 783532

Frequently Asked Questions

What is the IUPAC name of [1-[2-(aminomethyl)-4-methoxyphenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-benzylpiperidin-4-yl)carbamic acid?
The IUPAC name of [1-[2-(aminomethyl)-4-methoxyphenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-benzylpiperidin-4-yl)carbamic acid (CID 18549788) is [1-[2-(aminomethyl)-4-methoxyphenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-benzylpiperidin-4-yl)carbamic acid.
What is the SMILES notation for [1-[2-(aminomethyl)-4-methoxyphenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-benzylpiperidin-4-yl)carbamic acid?
The canonical SMILES for [1-[2-(aminomethyl)-4-methoxyphenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-benzylpiperidin-4-yl)carbamic acid is COc1ccc(-n2nc(C(F)(F)F)cc2N(C(=O)O)C2CCN(Cc3ccccc3)CC2)c(CN)c1.
What is the InChIKey of [1-[2-(aminomethyl)-4-methoxyphenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-benzylpiperidin-4-yl)carbamic acid?
The InChIKey is LLLQBWIEUVEWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3/c1-36-20-7-8-21(18(13-20)15-29)33-23(14-22(30-33)25(26,27)28)32(24(34)35)19-9-11-31(12-10-19)16-17-5-3-2-4-6-17/h2-8,13-14,19H,9-12,15-16,29H2,1H3,(H,34,35).
What are the key properties of [1-[2-(aminomethyl)-4-methoxyphenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-benzylpiperidin-4-yl)carbamic acid?
[1-[2-(aminomethyl)-4-methoxyphenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-benzylpiperidin-4-yl)carbamic acid has a molecular weight of 503.53 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(aminomethyl)-4-methoxyphenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(1-benzylpiperidin-4-yl)carbamic acid is sourced from PubChem (CID 18549788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).