(3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide

C23H27F4N3O2 — CID 165405025

IUPAC(3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCN(C)[C@H](CNC(=O)C[C@H](c1cccnc1)C1(C(F)(F)F)CC1)Cc1ccc(O)c(F)c1
InChIInChI=1S/C23H27F4N3O2/c1-30(2)17(10-15-5-6-20(31)19(24)11-15)14-29-21(32)12-18(16-4-3-9-28-13-16)22(7-8-22)23(25,26)27/h3-6,9,11,13,17-18,31H,7-8,10,12,14H2,1-2H3,(H,29,32)/t17-,18+/m0/s1
InChIKeyKIXDBFKTCDBNDI-ZWKOTPCHSA-N
MW453.48 g/mol
LogP4.03
Rot. Bonds9

About (3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide

(3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 165405025) has the molecular formula C23H27F4N3O2 and a molecular weight of 453.48 g/mol. Its IUPAC name is (3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID165405025
Molecular FormulaC23H27F4N3O2
Molecular Weight453.48 g/mol
Exact Mass453.20
IUPAC Name(3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCN(C)[C@H](CNC(=O)C[C@H](c1cccnc1)C1(C(F)(F)F)CC1)Cc1ccc(O)c(F)c1
InChIInChI=1S/C23H27F4N3O2/c1-30(2)17(10-15-5-6-20(31)19(24)11-15)14-29-21(32)12-18(16-4-3-9-28-13-16)22(7-8-22)23(25,26)27/h3-6,9,11,13,17-18,31H,7-8,10,12,14H2,1-2H3,(H,29,32)/t17-,18+/m0/s1
InChIKeyKIXDBFKTCDBNDI-ZWKOTPCHSA-N
XLogP4.03
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 165405025) is (3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.
What is the SMILES notation for (3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for (3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is CN(C)[C@H](CNC(=O)C[C@H](c1cccnc1)C1(C(F)(F)F)CC1)Cc1ccc(O)c(F)c1.
What is the InChIKey of (3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is KIXDBFKTCDBNDI-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H27F4N3O2/c1-30(2)17(10-15-5-6-20(31)19(24)11-15)14-29-21(32)12-18(16-4-3-9-28-13-16)22(7-8-22)23(25,26)27/h3-6,9,11,13,17-18,31H,7-8,10,12,14H2,1-2H3,(H,29,32)/t17-,18+/m0/s1.
What are the key properties of (3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
(3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide has a molecular weight of 453.48 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 165405025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).