benzyl 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-4-(4-fluorophenyl)piperidine-1-carboxylate

C38H32ClF2N5O2 — CID 90413428

IUPACbenzyl 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Nc2cc(-c3ccc4ncn(Cc5cccc(F)c5)c4c3)c(Cl)cn2)(c2ccc(F)cc2)CC1
InChIInChI=1S/C38H32ClF2N5O2/c39-33-22-42-36(21-32(33)28-9-14-34-35(20-28)46(25-43-34)23-27-7-4-8-31(41)19-27)44-38(29-10-12-30(40)13-11-29)15-17-45(18-16-38)37(47)48-24-26-5-2-1-3-6-26/h1-14,19-22,25H,15-18,23-24H2,(H,42,44)
InChIKeyKJQAXVIJHRQNMB-UHFFFAOYSA-N
MW664.16 g/mol
LogP8.82
Rot. Bonds8

About benzyl 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-4-(4-fluorophenyl)piperidine-1-carboxylate

benzyl 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-4-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 90413428) has the molecular formula C38H32ClF2N5O2 and a molecular weight of 664.16 g/mol. Its IUPAC name is benzyl 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-4-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-4-(4-fluorophenyl)piperidine-1-carboxylate
PubChem CID90413428
Molecular FormulaC38H32ClF2N5O2
Molecular Weight664.16 g/mol
Exact Mass663.22
IUPAC Namebenzyl 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Nc2cc(-c3ccc4ncn(Cc5cccc(F)c5)c4c3)c(Cl)cn2)(c2ccc(F)cc2)CC1
InChIInChI=1S/C38H32ClF2N5O2/c39-33-22-42-36(21-32(33)28-9-14-34-35(20-28)46(25-43-34)23-27-7-4-8-31(41)19-27)44-38(29-10-12-30(40)13-11-29)15-17-45(18-16-38)37(47)48-24-26-5-2-1-3-6-26/h1-14,19-22,25H,15-18,23-24H2,(H,42,44)
InChIKeyKJQAXVIJHRQNMB-UHFFFAOYSA-N
XLogP8.82
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.16
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-4-(4-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-4-(4-fluorophenyl)piperidine-1-carboxylate (CID 90413428) is benzyl 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-4-(4-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-4-(4-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-4-(4-fluorophenyl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(Nc2cc(-c3ccc4ncn(Cc5cccc(F)c5)c4c3)c(Cl)cn2)(c2ccc(F)cc2)CC1.
What is the InChIKey of benzyl 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-4-(4-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is KJQAXVIJHRQNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32ClF2N5O2/c39-33-22-42-36(21-32(33)28-9-14-34-35(20-28)46(25-43-34)23-27-7-4-8-31(41)19-27)44-38(29-10-12-30(40)13-11-29)15-17-45(18-16-38)37(47)48-24-26-5-2-1-3-6-26/h1-14,19-22,25H,15-18,23-24H2,(H,42,44).
What are the key properties of benzyl 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-4-(4-fluorophenyl)piperidine-1-carboxylate?
benzyl 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-4-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 664.16 g/mol, XLogP of 8.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-4-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 90413428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).