4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide

C24H30F4N4O2S — CID 166025610

IUPAC4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide
SMILESCc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2C)N(C)C)C2(C(F)(F)F)CC2)s1
InChIInChI=1S/C24H30F4N4O2S/c1-13-15(5-6-17(21(13)25)22(29)34)9-16(32(3)4)11-31-20(33)10-18(19-12-30-14(2)35-19)23(7-8-23)24(26,27)28/h5-6,12,16,18H,7-11H2,1-4H3,(H2,29,34)(H,31,33)/t16-,18+/m0/s1
InChIKeyNCVNRDHXYRBGNT-FUHWJXTLSA-N
MW514.59 g/mol
LogP4.10
Rot. Bonds10

About 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide

4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide (PubChem CID 166025610) has the molecular formula C24H30F4N4O2S and a molecular weight of 514.59 g/mol. Its IUPAC name is 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide.

Molecular Properties

Compound Name4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide
PubChem CID166025610
Molecular FormulaC24H30F4N4O2S
Molecular Weight514.59 g/mol
Exact Mass514.20
IUPAC Name4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide
SMILESCc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2C)N(C)C)C2(C(F)(F)F)CC2)s1
InChIInChI=1S/C24H30F4N4O2S/c1-13-15(5-6-17(21(13)25)22(29)34)9-16(32(3)4)11-31-20(33)10-18(19-12-30-14(2)35-19)23(7-8-23)24(26,27)28/h5-6,12,16,18H,7-11H2,1-4H3,(H2,29,34)(H,31,33)/t16-,18+/m0/s1
InChIKeyNCVNRDHXYRBGNT-FUHWJXTLSA-N
XLogP4.10
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide?
The IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide (CID 166025610) is 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide.
What is the SMILES notation for 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide?
The canonical SMILES for 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide is Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2C)N(C)C)C2(C(F)(F)F)CC2)s1.
What is the InChIKey of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide?
The InChIKey is NCVNRDHXYRBGNT-FUHWJXTLSA-N. The full InChI is InChI=1S/C24H30F4N4O2S/c1-13-15(5-6-17(21(13)25)22(29)34)9-16(32(3)4)11-31-20(33)10-18(19-12-30-14(2)35-19)23(7-8-23)24(26,27)28/h5-6,12,16,18H,7-11H2,1-4H3,(H2,29,34)(H,31,33)/t16-,18+/m0/s1.
What are the key properties of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide?
4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide has a molecular weight of 514.59 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide is sourced from PubChem (CID 166025610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).