N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide

C30H23F6N3O2 — CID 118357798

IUPACN-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
SMILESO=C(Cc1c[nH]c2ccc(F)cc12)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1C1C=CC(OC(F)(F)F)=CC1
InChIInChI=1S/C30H23F6N3O2/c31-20-5-8-26-25(15-20)19(16-38-26)13-28(40)39-27(12-17-10-21(32)14-22(33)11-17)29-24(2-1-9-37-29)18-3-6-23(7-4-18)41-30(34,35)36/h1-3,5-11,14-16,18,27,38H,4,12-13H2,(H,39,40)/t18?,27-/m0/s1
InChIKeyJWPMUYYVLBWQHL-UEEDVJNSSA-N
MW571.52 g/mol
LogP7.09
Rot. Bonds8

About N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide (PubChem CID 118357798) has the molecular formula C30H23F6N3O2 and a molecular weight of 571.52 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
PubChem CID118357798
Molecular FormulaC30H23F6N3O2
Molecular Weight571.52 g/mol
Exact Mass571.17
IUPAC NameN-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
SMILESO=C(Cc1c[nH]c2ccc(F)cc12)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1C1C=CC(OC(F)(F)F)=CC1
InChIInChI=1S/C30H23F6N3O2/c31-20-5-8-26-25(15-20)19(16-38-26)13-28(40)39-27(12-17-10-21(32)14-22(33)11-17)29-24(2-1-9-37-29)18-3-6-23(7-4-18)41-30(34,35)36/h1-3,5-11,14-16,18,27,38H,4,12-13H2,(H,39,40)/t18?,27-/m0/s1
InChIKeyJWPMUYYVLBWQHL-UEEDVJNSSA-N
XLogP7.09
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.52
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?
The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide (CID 118357798) is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide.
What is the SMILES notation for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?
The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide is O=C(Cc1c[nH]c2ccc(F)cc12)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1C1C=CC(OC(F)(F)F)=CC1.
What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?
The InChIKey is JWPMUYYVLBWQHL-UEEDVJNSSA-N. The full InChI is InChI=1S/C30H23F6N3O2/c31-20-5-8-26-25(15-20)19(16-38-26)13-28(40)39-27(12-17-10-21(32)14-22(33)11-17)29-24(2-1-9-37-29)18-3-6-23(7-4-18)41-30(34,35)36/h1-3,5-11,14-16,18,27,38H,4,12-13H2,(H,39,40)/t18?,27-/m0/s1.
What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?
N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide has a molecular weight of 571.52 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide is sourced from PubChem (CID 118357798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).