N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-hydroxyacetamide

C27H27ClF2N2O2 — CID 58083373

IUPACN-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-hydroxyacetamide
SMILESO=C(CO)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1
InChIInChI=1S/C27H27ClF2N2O2/c28-24-13-18(20-4-2-1-3-17(20)9-12-32-27(34)16-33)5-7-22(24)23-15-31-11-10-21(23)19-6-8-25(29)26(30)14-19/h1-8,13-14,21,23,31,33H,9-12,15-16H2,(H,32,34)/t21-,23+/m1/s1
InChIKeyDOZLTMWTYCWUOX-GGAORHGYSA-N
MW484.97 g/mol
LogP4.80
Rot. Bonds7

About N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-hydroxyacetamide

N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-hydroxyacetamide (PubChem CID 58083373) has the molecular formula C27H27ClF2N2O2 and a molecular weight of 484.97 g/mol. Its IUPAC name is N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-hydroxyacetamide
PubChem CID58083373
Molecular FormulaC27H27ClF2N2O2
Molecular Weight484.97 g/mol
Exact Mass484.17
IUPAC NameN-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-hydroxyacetamide
SMILESO=C(CO)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1
InChIInChI=1S/C27H27ClF2N2O2/c28-24-13-18(20-4-2-1-3-17(20)9-12-32-27(34)16-33)5-7-22(24)23-15-31-11-10-21(23)19-6-8-25(29)26(30)14-19/h1-8,13-14,21,23,31,33H,9-12,15-16H2,(H,32,34)/t21-,23+/m1/s1
InChIKeyDOZLTMWTYCWUOX-GGAORHGYSA-N
XLogP4.80
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.97
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-hydroxyacetamide?
The IUPAC name of N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-hydroxyacetamide (CID 58083373) is N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-hydroxyacetamide?
The canonical SMILES for N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-hydroxyacetamide is O=C(CO)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1.
What is the InChIKey of N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-hydroxyacetamide?
The InChIKey is DOZLTMWTYCWUOX-GGAORHGYSA-N. The full InChI is InChI=1S/C27H27ClF2N2O2/c28-24-13-18(20-4-2-1-3-17(20)9-12-32-27(34)16-33)5-7-22(24)23-15-31-11-10-21(23)19-6-8-25(29)26(30)14-19/h1-8,13-14,21,23,31,33H,9-12,15-16H2,(H,32,34)/t21-,23+/m1/s1.
What are the key properties of N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-hydroxyacetamide?
N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-hydroxyacetamide has a molecular weight of 484.97 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-hydroxyacetamide is sourced from PubChem (CID 58083373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).