benzyl 4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate

C39H44FN5O3 — CID 67977244

IUPACbenzyl 4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CN2CCC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C39H44FN5O3/c40-34-11-13-35(14-12-34)45-37(36(25-41-45)38(46)44-24-19-33(27-44)31-9-5-2-6-10-31)32-17-20-42(21-18-32)26-29-15-22-43(23-16-29)39(47)48-28-30-7-3-1-4-8-30/h1-14,25,29,32-33H,15-24,26-28H2/t33-/m0/s1
InChIKeyANKSYDJDCNWPTM-XIFFEERXSA-N
MW649.81 g/mol
LogP6.87
Rot. Bonds8

About benzyl 4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate

benzyl 4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 67977244) has the molecular formula C39H44FN5O3 and a molecular weight of 649.81 g/mol. Its IUPAC name is benzyl 4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID67977244
Molecular FormulaC39H44FN5O3
Molecular Weight649.81 g/mol
Exact Mass649.34
IUPAC Namebenzyl 4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CN2CCC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C39H44FN5O3/c40-34-11-13-35(14-12-34)45-37(36(25-41-45)38(46)44-24-19-33(27-44)31-9-5-2-6-10-31)32-17-20-42(21-18-32)26-29-15-22-43(23-16-29)39(47)48-28-30-7-3-1-4-8-30/h1-14,25,29,32-33H,15-24,26-28H2/t33-/m0/s1
InChIKeyANKSYDJDCNWPTM-XIFFEERXSA-N
XLogP6.87
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.81
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate (CID 67977244) is benzyl 4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(CN2CCC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of benzyl 4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is ANKSYDJDCNWPTM-XIFFEERXSA-N. The full InChI is InChI=1S/C39H44FN5O3/c40-34-11-13-35(14-12-34)45-37(36(25-41-45)38(46)44-24-19-33(27-44)31-9-5-2-6-10-31)32-17-20-42(21-18-32)26-29-15-22-43(23-16-29)39(47)48-28-30-7-3-1-4-8-30/h1-14,25,29,32-33H,15-24,26-28H2/t33-/m0/s1.
What are the key properties of benzyl 4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
benzyl 4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 649.81 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 67977244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).