N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide

C40H43ClF2N4O3 — CID 139792696

IUPACN-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
SMILESO=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccc(F)cc1)c1ccc(F)cc1)C1CCCCN1C(=O)c1cccnc1
InChIInChI=1S/C40H43ClF2N4O3/c41-33-13-7-32(8-14-33)40(50)20-25-46(26-21-40)23-4-19-39(30-9-15-34(42)16-10-30,31-11-17-35(43)18-12-31)28-45-37(48)36-6-1-2-24-47(36)38(49)29-5-3-22-44-27-29/h3,5,7-18,22,27,36,50H,1-2,4,6,19-21,23-26,28H2,(H,45,48)
InChIKeyODQQHHGPWJCXCT-UHFFFAOYSA-N
MW701.26 g/mol
LogP6.87
Rot. Bonds11

About N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide

N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide (PubChem CID 139792696) has the molecular formula C40H43ClF2N4O3 and a molecular weight of 701.26 g/mol. Its IUPAC name is N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
PubChem CID139792696
Molecular FormulaC40H43ClF2N4O3
Molecular Weight701.26 g/mol
Exact Mass700.30
IUPAC NameN-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
SMILESO=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccc(F)cc1)c1ccc(F)cc1)C1CCCCN1C(=O)c1cccnc1
InChIInChI=1S/C40H43ClF2N4O3/c41-33-13-7-32(8-14-33)40(50)20-25-46(26-21-40)23-4-19-39(30-9-15-34(42)16-10-30,31-11-17-35(43)18-12-31)28-45-37(48)36-6-1-2-24-47(36)38(49)29-5-3-22-44-27-29/h3,5,7-18,22,27,36,50H,1-2,4,6,19-21,23-26,28H2,(H,45,48)
InChIKeyODQQHHGPWJCXCT-UHFFFAOYSA-N
XLogP6.87
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.26
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide?
The IUPAC name of N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide (CID 139792696) is N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide.
What is the SMILES notation for N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide?
The canonical SMILES for N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide is O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccc(F)cc1)c1ccc(F)cc1)C1CCCCN1C(=O)c1cccnc1.
What is the InChIKey of N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide?
The InChIKey is ODQQHHGPWJCXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43ClF2N4O3/c41-33-13-7-32(8-14-33)40(50)20-25-46(26-21-40)23-4-19-39(30-9-15-34(42)16-10-30,31-11-17-35(43)18-12-31)28-45-37(48)36-6-1-2-24-47(36)38(49)29-5-3-22-44-27-29/h3,5,7-18,22,27,36,50H,1-2,4,6,19-21,23-26,28H2,(H,45,48).
What are the key properties of N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide?
N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide has a molecular weight of 701.26 g/mol, XLogP of 6.87, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-bis(4-fluorophenyl)pentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide is sourced from PubChem (CID 139792696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).