1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-methoxyphenyl)piperidine

C34H30Cl2F2N4O5 — CID 123790861

IUPAC1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-methoxyphenyl)piperidine
SMILESCOc1ccc(C2CCN(c3c(F)cc(N4C(c5ccc(Cl)c([N+](=O)[O-])c5)CCC4c4ccc(Cl)c([N+](=O)[O-])c4)cc3F)CC2)cc1
InChIInChI=1S/C34H30Cl2F2N4O5/c1-47-25-6-2-20(3-7-25)21-12-14-39(15-13-21)34-28(37)18-24(19-29(34)38)40-30(22-4-8-26(35)32(16-22)41(43)44)10-11-31(40)23-5-9-27(36)33(17-23)42(45)46/h2-9,16-19,21,30-31H,10-15H2,1H3
InChIKeyCALYAJSNYCVDFZ-UHFFFAOYSA-N
MW683.54 g/mol
LogP9.56
Rot. Bonds8

About 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-methoxyphenyl)piperidine

1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-methoxyphenyl)piperidine (PubChem CID 123790861) has the molecular formula C34H30Cl2F2N4O5 and a molecular weight of 683.54 g/mol. Its IUPAC name is 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-methoxyphenyl)piperidine.

Molecular Properties

Compound Name1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-methoxyphenyl)piperidine
PubChem CID123790861
Molecular FormulaC34H30Cl2F2N4O5
Molecular Weight683.54 g/mol
Exact Mass682.16
IUPAC Name1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-methoxyphenyl)piperidine
SMILESCOc1ccc(C2CCN(c3c(F)cc(N4C(c5ccc(Cl)c([N+](=O)[O-])c5)CCC4c4ccc(Cl)c([N+](=O)[O-])c4)cc3F)CC2)cc1
InChIInChI=1S/C34H30Cl2F2N4O5/c1-47-25-6-2-20(3-7-25)21-12-14-39(15-13-21)34-28(37)18-24(19-29(34)38)40-30(22-4-8-26(35)32(16-22)41(43)44)10-11-31(40)23-5-9-27(36)33(17-23)42(45)46/h2-9,16-19,21,30-31H,10-15H2,1H3
InChIKeyCALYAJSNYCVDFZ-UHFFFAOYSA-N
XLogP9.56
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.54
LogP ≤ 59.56
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 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-methoxyphenyl)piperidine?
The IUPAC name of 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-methoxyphenyl)piperidine (CID 123790861) is 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-methoxyphenyl)piperidine.
What is the SMILES notation for 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-methoxyphenyl)piperidine?
The canonical SMILES for 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-methoxyphenyl)piperidine is COc1ccc(C2CCN(c3c(F)cc(N4C(c5ccc(Cl)c([N+](=O)[O-])c5)CCC4c4ccc(Cl)c([N+](=O)[O-])c4)cc3F)CC2)cc1.
What is the InChIKey of 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-methoxyphenyl)piperidine?
The InChIKey is CALYAJSNYCVDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2F2N4O5/c1-47-25-6-2-20(3-7-25)21-12-14-39(15-13-21)34-28(37)18-24(19-29(34)38)40-30(22-4-8-26(35)32(16-22)41(43)44)10-11-31(40)23-5-9-27(36)33(17-23)42(45)46/h2-9,16-19,21,30-31H,10-15H2,1H3.
What are the key properties of 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-methoxyphenyl)piperidine?
1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-methoxyphenyl)piperidine has a molecular weight of 683.54 g/mol, XLogP of 9.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-methoxyphenyl)piperidine is sourced from PubChem (CID 123790861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).