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

C24H28ClF4N3O2 — CID 166025444

IUPAC(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-methoxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCOc1ccc(C[C@@H](CNC(=O)C[C@H](c2cccnc2)C2(C(F)(F)F)CC2)N(C)C)c(Cl)c1F
InChIInChI=1S/C24H28ClF4N3O2/c1-32(2)17(11-15-6-7-19(34-3)22(26)21(15)25)14-31-20(33)12-18(16-5-4-10-30-13-16)23(8-9-23)24(27,28)29/h4-7,10,13,17-18H,8-9,11-12,14H2,1-3H3,(H,31,33)/t17-,18+/m0/s1
InChIKeyOHAGANGZUDLCPH-ZWKOTPCHSA-N
MW501.95 g/mol
LogP4.99
Rot. Bonds10

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

(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-methoxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 166025444) has the molecular formula C24H28ClF4N3O2 and a molecular weight of 501.95 g/mol. Its IUPAC name is (3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-methoxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-methoxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID166025444
Molecular FormulaC24H28ClF4N3O2
Molecular Weight501.95 g/mol
Exact Mass501.18
IUPAC Name(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-methoxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCOc1ccc(C[C@@H](CNC(=O)C[C@H](c2cccnc2)C2(C(F)(F)F)CC2)N(C)C)c(Cl)c1F
InChIInChI=1S/C24H28ClF4N3O2/c1-32(2)17(11-15-6-7-19(34-3)22(26)21(15)25)14-31-20(33)12-18(16-5-4-10-30-13-16)23(8-9-23)24(27,28)29/h4-7,10,13,17-18H,8-9,11-12,14H2,1-3H3,(H,31,33)/t17-,18+/m0/s1
InChIKeyOHAGANGZUDLCPH-ZWKOTPCHSA-N
XLogP4.99
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.95
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-methoxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide with MolForge

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Related Compounds

trans-(1R,2R)-N-[6-(4-chlorophenoxy)hexyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 76329162
US11014963, Example 12
CID 137365803
US11014963, Example 2
CID 137365835
3-chloro-4-((2S)-2-(dimethylamino)-3-(3-(5-methoxypyridin-3-yl)-3-(1-(trifluoromethyl)cyclopropyl) propanamido)propyl)-N-methylbenzamide
CID 165404942
4-[(2S)-2-(dimethylamino)-3-[3-(6-methoxypyridin-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamido]propyl]-2,6-difluorobenzamide
CID 165404960
US9980929, Example 13
CID 122521917
3-chloro-4-((2S)-2-(dimethylamino)-3-(3-(6-methoxypyridin-3-yl)-3-(1-(trifluoromethyl)cyclopropyl) propanamido)propyl)-N-methylbenzamide
CID 165405400
2-chloro-N-[5-[4-(cyclopropylcarbamoyl)cyclohexen-1-yl]-6-methoxy-3-pyridinyl]-4-fluorobenzamide
CID 178304894
(S)-N-((S)-3-(2-chloro-3-fluoro-4-hydroxy phenyl)-2-(dimethylamino)propyl)-3-cyclopropyl-3-(pyridin-4-yl)propanamide
CID 165404966
N-((S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl)-3-(6-methoxypyridin-3-yl)-3-(1-(trifluoromethyl)cyclopropyl) propanamide
CID 165404982
(R)-N-((S)-2-(dimethylamino)-3-(3-fluoro-4-hydroxyphenyl)propyl)-3-(pyridin-3-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 165405025
N-((S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl)-3-(pyridin-3-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 165405128

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-methoxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of (3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-methoxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 166025444) is (3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-methoxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.
What is the SMILES notation for (3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-methoxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for (3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-methoxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is COc1ccc(C[C@@H](CNC(=O)C[C@H](c2cccnc2)C2(C(F)(F)F)CC2)N(C)C)c(Cl)c1F.
What is the InChIKey of (3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-methoxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is OHAGANGZUDLCPH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H28ClF4N3O2/c1-32(2)17(11-15-6-7-19(34-3)22(26)21(15)25)14-31-20(33)12-18(16-5-4-10-30-13-16)23(8-9-23)24(27,28)29/h4-7,10,13,17-18H,8-9,11-12,14H2,1-3H3,(H,31,33)/t17-,18+/m0/s1.
What are the key properties of (3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-methoxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
(3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-methoxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide has a molecular weight of 501.95 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-3-(2-chloro-3-fluoro-4-methoxyphenyl)-2-(dimethylamino)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 166025444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).