N-(3,4-dichlorophenyl)-4-hydroxy-4-[1-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxamide

C26H30Cl2F3N3O3 — CID 58950857

IUPACN-(3,4-dichlorophenyl)-4-hydroxy-4-[1-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCC(O)(C(O)CN2CCC(c3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C26H30Cl2F3N3O3/c27-21-6-5-20(15-22(21)28)32-24(36)34-13-9-25(37,10-14-34)23(35)16-33-11-7-18(8-12-33)17-1-3-19(4-2-17)26(29,30)31/h1-6,15,18,23,35,37H,7-14,16H2,(H,32,36)
InChIKeyAIKZRUYERBSAJM-UHFFFAOYSA-N
MW560.44 g/mol
LogP5.61
Rot. Bonds5

About N-(3,4-dichlorophenyl)-4-hydroxy-4-[1-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxamide

N-(3,4-dichlorophenyl)-4-hydroxy-4-[1-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxamide (PubChem CID 58950857) has the molecular formula C26H30Cl2F3N3O3 and a molecular weight of 560.44 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-hydroxy-4-[1-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-hydroxy-4-[1-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxamide
PubChem CID58950857
Molecular FormulaC26H30Cl2F3N3O3
Molecular Weight560.44 g/mol
Exact Mass559.16
IUPAC NameN-(3,4-dichlorophenyl)-4-hydroxy-4-[1-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCC(O)(C(O)CN2CCC(c3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C26H30Cl2F3N3O3/c27-21-6-5-20(15-22(21)28)32-24(36)34-13-9-25(37,10-14-34)23(35)16-33-11-7-18(8-12-33)17-1-3-19(4-2-17)26(29,30)31/h1-6,15,18,23,35,37H,7-14,16H2,(H,32,36)
InChIKeyAIKZRUYERBSAJM-UHFFFAOYSA-N
XLogP5.61
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.44
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-hydroxy-4-[1-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-hydroxy-4-[1-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxamide (CID 58950857) is N-(3,4-dichlorophenyl)-4-hydroxy-4-[1-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-hydroxy-4-[1-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-hydroxy-4-[1-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC(O)(C(O)CN2CCC(c3ccc(C(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-hydroxy-4-[1-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxamide?
The InChIKey is AIKZRUYERBSAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2F3N3O3/c27-21-6-5-20(15-22(21)28)32-24(36)34-13-9-25(37,10-14-34)23(35)16-33-11-7-18(8-12-33)17-1-3-19(4-2-17)26(29,30)31/h1-6,15,18,23,35,37H,7-14,16H2,(H,32,36).
What are the key properties of N-(3,4-dichlorophenyl)-4-hydroxy-4-[1-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxamide?
N-(3,4-dichlorophenyl)-4-hydroxy-4-[1-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxamide has a molecular weight of 560.44 g/mol, XLogP of 5.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-hydroxy-4-[1-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 58950857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).