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

C26H26ClFN2O3 — CID 110145348

IUPACbenzyl (3S,4R)-3-[(S)-(3-chlorophenyl)-(4-fluoroanilino)methyl]-4-hydroxypiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](O)[C@H]([C@H](Nc2ccc(F)cc2)c2cccc(Cl)c2)C1
InChIInChI=1S/C26H26ClFN2O3/c27-20-8-4-7-19(15-20)25(29-22-11-9-21(28)10-12-22)23-16-30(14-13-24(23)31)26(32)33-17-18-5-2-1-3-6-18/h1-12,15,23-25,29,31H,13-14,16-17H2/t23-,24-,25-/m1/s1
InChIKeyYANIGUXFBHOGME-UBFVSLLYSA-N
MW468.96 g/mol
LogP5.65
Rot. Bonds6

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

benzyl (3S,4R)-3-[(S)-(3-chlorophenyl)-(4-fluoroanilino)methyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 110145348) has the molecular formula C26H26ClFN2O3 and a molecular weight of 468.96 g/mol. Its IUPAC name is benzyl (3S,4R)-3-[(S)-(3-chlorophenyl)-(4-fluoroanilino)methyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R)-3-[(S)-(3-chlorophenyl)-(4-fluoroanilino)methyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID110145348
Molecular FormulaC26H26ClFN2O3
Molecular Weight468.96 g/mol
Exact Mass468.16
IUPAC Namebenzyl (3S,4R)-3-[(S)-(3-chlorophenyl)-(4-fluoroanilino)methyl]-4-hydroxypiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](O)[C@H]([C@H](Nc2ccc(F)cc2)c2cccc(Cl)c2)C1
InChIInChI=1S/C26H26ClFN2O3/c27-20-8-4-7-19(15-20)25(29-22-11-9-21(28)10-12-22)23-16-30(14-13-24(23)31)26(32)33-17-18-5-2-1-3-6-18/h1-12,15,23-25,29,31H,13-14,16-17H2/t23-,24-,25-/m1/s1
InChIKeyYANIGUXFBHOGME-UBFVSLLYSA-N
XLogP5.65
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.96
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3S,4S)-3-[(S)-(3-chloroanilino)-(3-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 110076155
benzyl (3S,4S)-3-[(S)-(4-chloro-3-fluoroanilino)-(4-chlorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 110076154
benzyl (3R,4R)-4-(3-chlorophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 70544615
benzyl 4-[(4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 170459932
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
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 3-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxylate
CID 171770647
benzyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate
CID 20787792
benzyl (3R,4S)-4-(4-fluorophenyl)-3-(methoxycarbonyloxymethyl)piperidine-1-carboxylate
CID 101251154
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl 3-[(2-chloro-6-fluoroanilino)carbamoyl]pyrrolidine-1-carboxylate
CID 146100643

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-3-[(S)-(3-chlorophenyl)-(4-fluoroanilino)methyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of benzyl (3S,4R)-3-[(S)-(3-chlorophenyl)-(4-fluoroanilino)methyl]-4-hydroxypiperidine-1-carboxylate (CID 110145348) is benzyl (3S,4R)-3-[(S)-(3-chlorophenyl)-(4-fluoroanilino)methyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R)-3-[(S)-(3-chlorophenyl)-(4-fluoroanilino)methyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4R)-3-[(S)-(3-chlorophenyl)-(4-fluoroanilino)methyl]-4-hydroxypiperidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@@H](O)[C@H]([C@H](Nc2ccc(F)cc2)c2cccc(Cl)c2)C1.
What is the InChIKey of benzyl (3S,4R)-3-[(S)-(3-chlorophenyl)-(4-fluoroanilino)methyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is YANIGUXFBHOGME-UBFVSLLYSA-N. The full InChI is InChI=1S/C26H26ClFN2O3/c27-20-8-4-7-19(15-20)25(29-22-11-9-21(28)10-12-22)23-16-30(14-13-24(23)31)26(32)33-17-18-5-2-1-3-6-18/h1-12,15,23-25,29,31H,13-14,16-17H2/t23-,24-,25-/m1/s1.
What are the key properties of benzyl (3S,4R)-3-[(S)-(3-chlorophenyl)-(4-fluoroanilino)methyl]-4-hydroxypiperidine-1-carboxylate?
benzyl (3S,4R)-3-[(S)-(3-chlorophenyl)-(4-fluoroanilino)methyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 468.96 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-3-[(S)-(3-chlorophenyl)-(4-fluoroanilino)methyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 110145348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).