benzyl (3S,4S)-3-[(S)-(4-chloro-3-fluoroanilino)-(4-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate

C26H25Cl2FN2O3 — CID 110076154

IUPACbenzyl (3S,4S)-3-[(S)-(4-chloro-3-fluoroanilino)-(4-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H](O)[C@H]([C@H](Nc2ccc(Cl)c(F)c2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H25Cl2FN2O3/c27-19-8-6-18(7-9-19)25(30-20-10-11-22(28)23(29)14-20)21-15-31(13-12-24(21)32)26(33)34-16-17-4-2-1-3-5-17/h1-11,14,21,24-25,30,32H,12-13,15-16H2/t21-,24+,25-/m1/s1
InChIKeySDFUGHPTQKZKSV-IEZKXTBUSA-N
MW503.40 g/mol
LogP6.31
Rot. Bonds6

About benzyl (3S,4S)-3-[(S)-(4-chloro-3-fluoroanilino)-(4-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate

benzyl (3S,4S)-3-[(S)-(4-chloro-3-fluoroanilino)-(4-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 110076154) has the molecular formula C26H25Cl2FN2O3 and a molecular weight of 503.40 g/mol. Its IUPAC name is benzyl (3S,4S)-3-[(S)-(4-chloro-3-fluoroanilino)-(4-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4S)-3-[(S)-(4-chloro-3-fluoroanilino)-(4-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID110076154
Molecular FormulaC26H25Cl2FN2O3
Molecular Weight503.40 g/mol
Exact Mass502.12
IUPAC Namebenzyl (3S,4S)-3-[(S)-(4-chloro-3-fluoroanilino)-(4-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H](O)[C@H]([C@H](Nc2ccc(Cl)c(F)c2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H25Cl2FN2O3/c27-19-8-6-18(7-9-19)25(30-20-10-11-22(28)23(29)14-20)21-15-31(13-12-24(21)32)26(33)34-16-17-4-2-1-3-5-17/h1-11,14,21,24-25,30,32H,12-13,15-16H2/t21-,24+,25-/m1/s1
InChIKeySDFUGHPTQKZKSV-IEZKXTBUSA-N
XLogP6.31
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.40
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl (3S,4S)-3-[(S)-(4-chloro-3-fluoroanilino)-(4-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl (3S,4R)-3-[(S)-(3-chlorophenyl)-(4-fluoroanilino)methyl]-4-hydroxypiperidine-1-carboxylate
CID 110145348
benzyl (3S,4S)-3-[(S)-(3-chloroanilino)-(3-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 110076155
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (3S,4S)-4-(3,4-dichlorophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 54247716
benzyl 3-[(2-chloro-6-fluoroanilino)carbamoyl]pyrrolidine-1-carboxylate
CID 146100643
benzyl (3R,4R)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 90178387
benzyl 3-[(4-chloro-2-fluorophenyl)-methylcarbamoyl]pyrrolidine-1-carboxylate
CID 146100634
benzyl (3R,4R)-4-(3-chlorophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 70544615
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-3-[(S)-(4-chloro-3-fluoroanilino)-(4-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of benzyl (3S,4S)-3-[(S)-(4-chloro-3-fluoroanilino)-(4-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate (CID 110076154) is benzyl (3S,4S)-3-[(S)-(4-chloro-3-fluoroanilino)-(4-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4S)-3-[(S)-(4-chloro-3-fluoroanilino)-(4-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4S)-3-[(S)-(4-chloro-3-fluoroanilino)-(4-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@H](O)[C@H]([C@H](Nc2ccc(Cl)c(F)c2)c2ccc(Cl)cc2)C1.
What is the InChIKey of benzyl (3S,4S)-3-[(S)-(4-chloro-3-fluoroanilino)-(4-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is SDFUGHPTQKZKSV-IEZKXTBUSA-N. The full InChI is InChI=1S/C26H25Cl2FN2O3/c27-19-8-6-18(7-9-19)25(30-20-10-11-22(28)23(29)14-20)21-15-31(13-12-24(21)32)26(33)34-16-17-4-2-1-3-5-17/h1-11,14,21,24-25,30,32H,12-13,15-16H2/t21-,24+,25-/m1/s1.
What are the key properties of benzyl (3S,4S)-3-[(S)-(4-chloro-3-fluoroanilino)-(4-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate?
benzyl (3S,4S)-3-[(S)-(4-chloro-3-fluoroanilino)-(4-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 503.40 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S)-3-[(S)-(4-chloro-3-fluoroanilino)-(4-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 110076154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).