1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-fluorophenyl)piperidine

C33H25Cl2F5N4O4 — CID 87082554

IUPAC1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-fluorophenyl)piperidine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3cc([N+](=O)[O-])c(Cl)cc3F)N2c2cc(F)c(N3CCC(c4ccc(F)cc4)CC3)c(F)c2)c(F)cc1Cl
InChIInChI=1S/C33H25Cl2F5N4O4/c34-23-15-25(37)21(13-31(23)43(45)46)29-5-6-30(22-14-32(44(47)48)24(35)16-26(22)38)42(29)20-11-27(39)33(28(40)12-20)41-9-7-18(8-10-41)17-1-3-19(36)4-2-17/h1-4,11-16,18,29-30H,5-10H2/t29-,30-/m1/s1
InChIKeyYWCSLDTWFXGGDT-LOYHVIPDSA-N
MW707.48 g/mol
LogP9.97
Rot. Bonds7

About 1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-fluorophenyl)piperidine

1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-fluorophenyl)piperidine (PubChem CID 87082554) has the molecular formula C33H25Cl2F5N4O4 and a molecular weight of 707.48 g/mol. Its IUPAC name is 1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-fluorophenyl)piperidine.

Molecular Properties

Compound Name1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-fluorophenyl)piperidine
PubChem CID87082554
Molecular FormulaC33H25Cl2F5N4O4
Molecular Weight707.48 g/mol
Exact Mass706.12
IUPAC Name1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-fluorophenyl)piperidine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3cc([N+](=O)[O-])c(Cl)cc3F)N2c2cc(F)c(N3CCC(c4ccc(F)cc4)CC3)c(F)c2)c(F)cc1Cl
InChIInChI=1S/C33H25Cl2F5N4O4/c34-23-15-25(37)21(13-31(23)43(45)46)29-5-6-30(22-14-32(44(47)48)24(35)16-26(22)38)42(29)20-11-27(39)33(28(40)12-20)41-9-7-18(8-10-41)17-1-3-19(36)4-2-17/h1-4,11-16,18,29-30H,5-10H2/t29-,30-/m1/s1
InChIKeyYWCSLDTWFXGGDT-LOYHVIPDSA-N
XLogP9.97
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.48
LogP ≤ 59.97
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-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-fluorophenyl)piperidine?
The IUPAC name of 1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-fluorophenyl)piperidine (CID 87082554) is 1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-fluorophenyl)piperidine.
What is the SMILES notation for 1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-fluorophenyl)piperidine?
The canonical SMILES for 1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-fluorophenyl)piperidine is O=[N+]([O-])c1cc([C@H]2CC[C@H](c3cc([N+](=O)[O-])c(Cl)cc3F)N2c2cc(F)c(N3CCC(c4ccc(F)cc4)CC3)c(F)c2)c(F)cc1Cl.
What is the InChIKey of 1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-fluorophenyl)piperidine?
The InChIKey is YWCSLDTWFXGGDT-LOYHVIPDSA-N. The full InChI is InChI=1S/C33H25Cl2F5N4O4/c34-23-15-25(37)21(13-31(23)43(45)46)29-5-6-30(22-14-32(44(47)48)24(35)16-26(22)38)42(29)20-11-27(39)33(28(40)12-20)41-9-7-18(8-10-41)17-1-3-19(36)4-2-17/h1-4,11-16,18,29-30H,5-10H2/t29-,30-/m1/s1.
What are the key properties of 1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-fluorophenyl)piperidine?
1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-fluorophenyl)piperidine has a molecular weight of 707.48 g/mol, XLogP of 9.97, 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-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-fluorophenyl)piperidine is sourced from PubChem (CID 87082554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).