N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide

C28H19ClF6N2O2 — CID 58920364

IUPACN-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESO=C(N[C@](Cc1ccccc1)(c1cccc(OC(F)F)c1)c1ccc(Cl)cn1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C28H19ClF6N2O2/c29-20-10-12-24(36-16-20)27(15-17-5-2-1-3-6-17,19-7-4-8-21(14-19)39-26(31)32)37-25(38)18-9-11-23(30)22(13-18)28(33,34)35/h1-14,16,26H,15H2,(H,37,38)/t27-/m1/s1
InChIKeyCWMKZSAJUYGLHN-HHHXNRCGSA-N
MW564.91 g/mol
LogP7.41
Rot. Bonds8

About N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide

N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 58920364) has the molecular formula C28H19ClF6N2O2 and a molecular weight of 564.91 g/mol. Its IUPAC name is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
PubChem CID58920364
Molecular FormulaC28H19ClF6N2O2
Molecular Weight564.91 g/mol
Exact Mass564.10
IUPAC NameN-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESO=C(N[C@](Cc1ccccc1)(c1cccc(OC(F)F)c1)c1ccc(Cl)cn1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C28H19ClF6N2O2/c29-20-10-12-24(36-16-20)27(15-17-5-2-1-3-6-17,19-7-4-8-21(14-19)39-26(31)32)37-25(38)18-9-11-23(30)22(13-18)28(33,34)35/h1-14,16,26H,15H2,(H,37,38)/t27-/m1/s1
InChIKeyCWMKZSAJUYGLHN-HHHXNRCGSA-N
XLogP7.41
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.91
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 58920364) is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide is O=C(N[C@](Cc1ccccc1)(c1cccc(OC(F)F)c1)c1ccc(Cl)cn1)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is CWMKZSAJUYGLHN-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H19ClF6N2O2/c29-20-10-12-24(36-16-20)27(15-17-5-2-1-3-6-17,19-7-4-8-21(14-19)39-26(31)32)37-25(38)18-9-11-23(30)22(13-18)28(33,34)35/h1-14,16,26H,15H2,(H,37,38)/t27-/m1/s1.
What are the key properties of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide?
N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 564.91 g/mol, XLogP of 7.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58920364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).