(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-3,3,3-trifluoro-2-(5-fluoro-1H-indol-3-yl)propanamide

C31H23F6N3O — CID 90162388

IUPAC(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-3,3,3-trifluoro-2-(5-fluoro-1H-indol-3-yl)propanamide
SMILESCc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](c2c[nH]c3ccc(F)cc23)C(F)(F)F)cc1
InChIInChI=1S/C31H23F6N3O/c1-17-4-6-19(7-5-17)23-3-2-10-38-29(23)27(13-18-11-21(33)14-22(34)12-18)40-30(41)28(31(35,36)37)25-16-39-26-9-8-20(32)15-24(25)26/h2-12,14-16,27-28,39H,13H2,1H3,(H,40,41)/t27-,28-/m0/s1
InChIKeyFAKXOYPKACXMSG-NSOVKSMOSA-N
MW567.53 g/mol
LogP7.70
Rot. Bonds7

About (2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-3,3,3-trifluoro-2-(5-fluoro-1H-indol-3-yl)propanamide

(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-3,3,3-trifluoro-2-(5-fluoro-1H-indol-3-yl)propanamide (PubChem CID 90162388) has the molecular formula C31H23F6N3O and a molecular weight of 567.53 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-3,3,3-trifluoro-2-(5-fluoro-1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-3,3,3-trifluoro-2-(5-fluoro-1H-indol-3-yl)propanamide
PubChem CID90162388
Molecular FormulaC31H23F6N3O
Molecular Weight567.53 g/mol
Exact Mass567.17
IUPAC Name(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-3,3,3-trifluoro-2-(5-fluoro-1H-indol-3-yl)propanamide
SMILESCc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](c2c[nH]c3ccc(F)cc23)C(F)(F)F)cc1
InChIInChI=1S/C31H23F6N3O/c1-17-4-6-19(7-5-17)23-3-2-10-38-29(23)27(13-18-11-21(33)14-22(34)12-18)40-30(41)28(31(35,36)37)25-16-39-26-9-8-20(32)15-24(25)26/h2-12,14-16,27-28,39H,13H2,1H3,(H,40,41)/t27-,28-/m0/s1
InChIKeyFAKXOYPKACXMSG-NSOVKSMOSA-N
XLogP7.70
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.53
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-3,3,3-trifluoro-2-(5-fluoro-1H-indol-3-yl)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-3,3,3-trifluoro-2-(5-fluoro-1H-indol-3-yl)propanamide (CID 90162388) is (2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-3,3,3-trifluoro-2-(5-fluoro-1H-indol-3-yl)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-3,3,3-trifluoro-2-(5-fluoro-1H-indol-3-yl)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-3,3,3-trifluoro-2-(5-fluoro-1H-indol-3-yl)propanamide is Cc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](c2c[nH]c3ccc(F)cc23)C(F)(F)F)cc1.
What is the InChIKey of (2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-3,3,3-trifluoro-2-(5-fluoro-1H-indol-3-yl)propanamide?
The InChIKey is FAKXOYPKACXMSG-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H23F6N3O/c1-17-4-6-19(7-5-17)23-3-2-10-38-29(23)27(13-18-11-21(33)14-22(34)12-18)40-30(41)28(31(35,36)37)25-16-39-26-9-8-20(32)15-24(25)26/h2-12,14-16,27-28,39H,13H2,1H3,(H,40,41)/t27-,28-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-3,3,3-trifluoro-2-(5-fluoro-1H-indol-3-yl)propanamide?
(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-3,3,3-trifluoro-2-(5-fluoro-1H-indol-3-yl)propanamide has a molecular weight of 567.53 g/mol, XLogP of 7.70, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-3,3,3-trifluoro-2-(5-fluoro-1H-indol-3-yl)propanamide is sourced from PubChem (CID 90162388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).