N-[4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]acetamide

C34H35ClF6N2O4 — CID 25097097

IUPACN-[4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]acetamide
SMILESCC(=O)NCCCC(O)(c1cccc(Cl)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C1
InChIInChI=1S/C34H35ClF6N2O4/c1-21-7-3-8-24(19-21)29-27(10-4-11-28(29)35)31(46,16-6-17-42-22(2)44)26-9-5-18-43(20-26)30(45)23-12-14-25(15-13-23)32(47,33(36,37)38)34(39,40)41/h3-4,7-8,10-15,19,26,46-47H,5-6,9,16-18,20H2,1-2H3,(H,42,44)/t26-,31?/m1/s1
InChIKeyXJUQUBVCUQZEDE-SYQKMTEESA-N
MW685.11 g/mol
LogP7.28
Rot. Bonds9

About N-[4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]acetamide

N-[4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]acetamide (PubChem CID 25097097) has the molecular formula C34H35ClF6N2O4 and a molecular weight of 685.11 g/mol. Its IUPAC name is N-[4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]acetamide
PubChem CID25097097
Molecular FormulaC34H35ClF6N2O4
Molecular Weight685.11 g/mol
Exact Mass684.22
IUPAC NameN-[4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]acetamide
SMILESCC(=O)NCCCC(O)(c1cccc(Cl)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C1
InChIInChI=1S/C34H35ClF6N2O4/c1-21-7-3-8-24(19-21)29-27(10-4-11-28(29)35)31(46,16-6-17-42-22(2)44)26-9-5-18-43(20-26)30(45)23-12-14-25(15-13-23)32(47,33(36,37)38)34(39,40)41/h3-4,7-8,10-15,19,26,46-47H,5-6,9,16-18,20H2,1-2H3,(H,42,44)/t26-,31?/m1/s1
InChIKeyXJUQUBVCUQZEDE-SYQKMTEESA-N
XLogP7.28
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.11
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]acetamide?
The IUPAC name of N-[4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]acetamide (CID 25097097) is N-[4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]acetamide.
What is the SMILES notation for N-[4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]acetamide?
The canonical SMILES for N-[4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]acetamide is CC(=O)NCCCC(O)(c1cccc(Cl)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C1.
What is the InChIKey of N-[4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]acetamide?
The InChIKey is XJUQUBVCUQZEDE-SYQKMTEESA-N. The full InChI is InChI=1S/C34H35ClF6N2O4/c1-21-7-3-8-24(19-21)29-27(10-4-11-28(29)35)31(46,16-6-17-42-22(2)44)26-9-5-18-43(20-26)30(45)23-12-14-25(15-13-23)32(47,33(36,37)38)34(39,40)41/h3-4,7-8,10-15,19,26,46-47H,5-6,9,16-18,20H2,1-2H3,(H,42,44)/t26-,31?/m1/s1.
What are the key properties of N-[4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]acetamide?
N-[4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]acetamide has a molecular weight of 685.11 g/mol, XLogP of 7.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]acetamide is sourced from PubChem (CID 25097097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).