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

C32H27Cl2F2N5O4 — CID 87082632

IUPAC2-[1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidin-4-yl]pyridine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCC(c4ccccn4)CC3)c(F)c2)ccc1Cl
InChIInChI=1S/C32H27Cl2F2N5O4/c33-23-6-4-20(15-30(23)40(42)43)28-8-9-29(21-5-7-24(34)31(16-21)41(44)45)39(28)22-17-25(35)32(26(36)18-22)38-13-10-19(11-14-38)27-3-1-2-12-37-27/h1-7,12,15-19,28-29H,8-11,13-14H2/t28-,29-/m1/s1
InChIKeyNVKVXICSIDDSLP-FQLXRVMXSA-N
MW654.50 g/mol
LogP8.95
Rot. Bonds7

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

2-[1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidin-4-yl]pyridine (PubChem CID 87082632) has the molecular formula C32H27Cl2F2N5O4 and a molecular weight of 654.50 g/mol. Its IUPAC name is 2-[1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidin-4-yl]pyridine.

Molecular Properties

Compound Name2-[1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidin-4-yl]pyridine
PubChem CID87082632
Molecular FormulaC32H27Cl2F2N5O4
Molecular Weight654.50 g/mol
Exact Mass653.14
IUPAC Name2-[1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidin-4-yl]pyridine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCC(c4ccccn4)CC3)c(F)c2)ccc1Cl
InChIInChI=1S/C32H27Cl2F2N5O4/c33-23-6-4-20(15-30(23)40(42)43)28-8-9-29(21-5-7-24(34)31(16-21)41(44)45)39(28)22-17-25(35)32(26(36)18-22)38-13-10-19(11-14-38)27-3-1-2-12-37-27/h1-7,12,15-19,28-29H,8-11,13-14H2/t28-,29-/m1/s1
InChIKeyNVKVXICSIDDSLP-FQLXRVMXSA-N
XLogP8.95
TPSA105.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.50
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidin-4-yl]pyridine?
The IUPAC name of 2-[1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidin-4-yl]pyridine (CID 87082632) is 2-[1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidin-4-yl]pyridine.
What is the SMILES notation for 2-[1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidin-4-yl]pyridine?
The canonical SMILES for 2-[1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidin-4-yl]pyridine is O=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCC(c4ccccn4)CC3)c(F)c2)ccc1Cl.
What is the InChIKey of 2-[1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidin-4-yl]pyridine?
The InChIKey is NVKVXICSIDDSLP-FQLXRVMXSA-N. The full InChI is InChI=1S/C32H27Cl2F2N5O4/c33-23-6-4-20(15-30(23)40(42)43)28-8-9-29(21-5-7-24(34)31(16-21)41(44)45)39(28)22-17-25(35)32(26(36)18-22)38-13-10-19(11-14-38)27-3-1-2-12-37-27/h1-7,12,15-19,28-29H,8-11,13-14H2/t28-,29-/m1/s1.
What are the key properties of 2-[1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidin-4-yl]pyridine?
2-[1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidin-4-yl]pyridine has a molecular weight of 654.50 g/mol, XLogP of 8.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidin-4-yl]pyridine is sourced from PubChem (CID 87082632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).