(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide

C23H28ClF3N4O2 — CID 165404899

IUPAC(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(O)c(Cl)c2)N(C)C)C2(C(F)(F)F)CC2)cn1
InChIInChI=1S/C23H28ClF3N4O2/c1-14-28-11-16(12-29-14)18(22(6-7-22)23(25,26)27)10-21(33)30-13-17(31(2)3)8-15-4-5-20(32)19(24)9-15/h4-5,9,11-12,17-18,32H,6-8,10,13H2,1-3H3,(H,30,33)/t17-,18+/m0/s1
InChIKeyAQVDZACVUFPNBH-ZWKOTPCHSA-N
MW484.95 g/mol
LogP4.25
Rot. Bonds9

About (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide

(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 165404899) has the molecular formula C23H28ClF3N4O2 and a molecular weight of 484.95 g/mol. Its IUPAC name is (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID165404899
Molecular FormulaC23H28ClF3N4O2
Molecular Weight484.95 g/mol
Exact Mass484.19
IUPAC Name(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(O)c(Cl)c2)N(C)C)C2(C(F)(F)F)CC2)cn1
InChIInChI=1S/C23H28ClF3N4O2/c1-14-28-11-16(12-29-14)18(22(6-7-22)23(25,26)27)10-21(33)30-13-17(31(2)3)8-15-4-5-20(32)19(24)9-15/h4-5,9,11-12,17-18,32H,6-8,10,13H2,1-3H3,(H,30,33)/t17-,18+/m0/s1
InChIKeyAQVDZACVUFPNBH-ZWKOTPCHSA-N
XLogP4.25
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.95
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 165404899) is (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide.
What is the SMILES notation for (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide is Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(O)c(Cl)c2)N(C)C)C2(C(F)(F)F)CC2)cn1.
What is the InChIKey of (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is AQVDZACVUFPNBH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H28ClF3N4O2/c1-14-28-11-16(12-29-14)18(22(6-7-22)23(25,26)27)10-21(33)30-13-17(31(2)3)8-15-4-5-20(32)19(24)9-15/h4-5,9,11-12,17-18,32H,6-8,10,13H2,1-3H3,(H,30,33)/t17-,18+/m0/s1.
What are the key properties of (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide has a molecular weight of 484.95 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 165404899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).