1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-naphthalen-2-ylpiperidine

C37H30Cl2F2N4O4 — CID 87082493

IUPAC1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-naphthalen-2-ylpiperidine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCC(c4ccc5ccccc5c4)CC3)c(F)c2)ccc1Cl
InChIInChI=1S/C37H30Cl2F2N4O4/c38-29-9-7-26(18-35(29)44(46)47)33-11-12-34(27-8-10-30(39)36(19-27)45(48)49)43(33)28-20-31(40)37(32(41)21-28)42-15-13-23(14-16-42)25-6-5-22-3-1-2-4-24(22)17-25/h1-10,17-21,23,33-34H,11-16H2/t33-,34-/m1/s1
InChIKeyAWISKICZOIOZHT-KKLWWLSJSA-N
MW703.57 g/mol
LogP10.71
Rot. Bonds7

About 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-naphthalen-2-ylpiperidine

1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-naphthalen-2-ylpiperidine (PubChem CID 87082493) has the molecular formula C37H30Cl2F2N4O4 and a molecular weight of 703.57 g/mol. Its IUPAC name is 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-naphthalen-2-ylpiperidine.

Molecular Properties

Compound Name1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-naphthalen-2-ylpiperidine
PubChem CID87082493
Molecular FormulaC37H30Cl2F2N4O4
Molecular Weight703.57 g/mol
Exact Mass702.16
IUPAC Name1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-naphthalen-2-ylpiperidine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCC(c4ccc5ccccc5c4)CC3)c(F)c2)ccc1Cl
InChIInChI=1S/C37H30Cl2F2N4O4/c38-29-9-7-26(18-35(29)44(46)47)33-11-12-34(27-8-10-30(39)36(19-27)45(48)49)43(33)28-20-31(40)37(32(41)21-28)42-15-13-23(14-16-42)25-6-5-22-3-1-2-4-24(22)17-25/h1-10,17-21,23,33-34H,11-16H2/t33-,34-/m1/s1
InChIKeyAWISKICZOIOZHT-KKLWWLSJSA-N
XLogP10.71
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.57
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-naphthalen-2-ylpiperidine?
The IUPAC name of 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-naphthalen-2-ylpiperidine (CID 87082493) is 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-naphthalen-2-ylpiperidine.
What is the SMILES notation for 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-naphthalen-2-ylpiperidine?
The canonical SMILES for 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-naphthalen-2-ylpiperidine is O=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCC(c4ccc5ccccc5c4)CC3)c(F)c2)ccc1Cl.
What is the InChIKey of 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-naphthalen-2-ylpiperidine?
The InChIKey is AWISKICZOIOZHT-KKLWWLSJSA-N. The full InChI is InChI=1S/C37H30Cl2F2N4O4/c38-29-9-7-26(18-35(29)44(46)47)33-11-12-34(27-8-10-30(39)36(19-27)45(48)49)43(33)28-20-31(40)37(32(41)21-28)42-15-13-23(14-16-42)25-6-5-22-3-1-2-4-24(22)17-25/h1-10,17-21,23,33-34H,11-16H2/t33-,34-/m1/s1.
What are the key properties of 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-naphthalen-2-ylpiperidine?
1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-naphthalen-2-ylpiperidine has a molecular weight of 703.57 g/mol, XLogP of 10.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-naphthalen-2-ylpiperidine is sourced from PubChem (CID 87082493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).