[4-(trifluoromethyl)phenyl]methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate

C23H26ClF3N4O5 — CID 69137039

IUPAC[4-(trifluoromethyl)phenyl]methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate
SMILESCOc1nc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC(=O)OCc2ccc(C(F)(F)F)cc2)C[C@H]1OC
InChIInChI=1S/C23H26ClF3N4O5/c1-34-18-10-31(11-19(32)36-12-13-3-5-14(6-4-13)23(25,26)27)8-7-17(18)29-21(33)15-9-16(24)20(28)30-22(15)35-2/h3-6,9,17-18H,7-8,10-12H2,1-2H3,(H2,28,30)(H,29,33)/t17-,18+/m0/s1
InChIKeyWTJIKTRLAKHYMS-ZWKOTPCHSA-N
MW530.93 g/mol
LogP2.91
Rot. Bonds8

About [4-(trifluoromethyl)phenyl]methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate

[4-(trifluoromethyl)phenyl]methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate (PubChem CID 69137039) has the molecular formula C23H26ClF3N4O5 and a molecular weight of 530.93 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate
PubChem CID69137039
Molecular FormulaC23H26ClF3N4O5
Molecular Weight530.93 g/mol
Exact Mass530.15
IUPAC Name[4-(trifluoromethyl)phenyl]methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate
SMILESCOc1nc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC(=O)OCc2ccc(C(F)(F)F)cc2)C[C@H]1OC
InChIInChI=1S/C23H26ClF3N4O5/c1-34-18-10-31(11-19(32)36-12-13-3-5-14(6-4-13)23(25,26)27)8-7-17(18)29-21(33)15-9-16(24)20(28)30-22(15)35-2/h3-6,9,17-18H,7-8,10-12H2,1-2H3,(H2,28,30)(H,29,33)/t17-,18+/m0/s1
InChIKeyWTJIKTRLAKHYMS-ZWKOTPCHSA-N
XLogP2.91
TPSA116.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.93
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-(trifluoromethyl)phenyl]methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate (CID 69137039) is [4-(trifluoromethyl)phenyl]methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate is COc1nc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC(=O)OCc2ccc(C(F)(F)F)cc2)C[C@H]1OC.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate?
The InChIKey is WTJIKTRLAKHYMS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H26ClF3N4O5/c1-34-18-10-31(11-19(32)36-12-13-3-5-14(6-4-13)23(25,26)27)8-7-17(18)29-21(33)15-9-16(24)20(28)30-22(15)35-2/h3-6,9,17-18H,7-8,10-12H2,1-2H3,(H2,28,30)(H,29,33)/t17-,18+/m0/s1.
What are the key properties of [4-(trifluoromethyl)phenyl]methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate?
[4-(trifluoromethyl)phenyl]methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate has a molecular weight of 530.93 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate is sourced from PubChem (CID 69137039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).