3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide

C26H32ClF3N4O3 — CID 165404942

IUPAC3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C[C@@H](CNC(=O)CC(c2cncc(OC)c2)C2(C(F)(F)F)CC2)N(C)C)c(Cl)c1
InChIInChI=1S/C26H32ClF3N4O3/c1-31-24(36)17-6-5-16(22(27)11-17)9-19(34(2)3)14-33-23(35)12-21(25(7-8-25)26(28,29)30)18-10-20(37-4)15-32-13-18/h5-6,10-11,13,15,19,21H,7-9,12,14H2,1-4H3,(H,31,36)(H,33,35)/t19-,21?/m0/s1
InChIKeyNSDRBMNLXKXYSX-ZQRQZVKFSA-N
MW541.01 g/mol
LogP4.21
Rot. Bonds11

About 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide

3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide (PubChem CID 165404942) has the molecular formula C26H32ClF3N4O3 and a molecular weight of 541.01 g/mol. Its IUPAC name is 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide
PubChem CID165404942
Molecular FormulaC26H32ClF3N4O3
Molecular Weight541.01 g/mol
Exact Mass540.21
IUPAC Name3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C[C@@H](CNC(=O)CC(c2cncc(OC)c2)C2(C(F)(F)F)CC2)N(C)C)c(Cl)c1
InChIInChI=1S/C26H32ClF3N4O3/c1-31-24(36)17-6-5-16(22(27)11-17)9-19(34(2)3)14-33-23(35)12-21(25(7-8-25)26(28,29)30)18-10-20(37-4)15-32-13-18/h5-6,10-11,13,15,19,21H,7-9,12,14H2,1-4H3,(H,31,36)(H,33,35)/t19-,21?/m0/s1
InChIKeyNSDRBMNLXKXYSX-ZQRQZVKFSA-N
XLogP4.21
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.01
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide?
The IUPAC name of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide (CID 165404942) is 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide.
What is the SMILES notation for 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide?
The canonical SMILES for 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide is CNC(=O)c1ccc(C[C@@H](CNC(=O)CC(c2cncc(OC)c2)C2(C(F)(F)F)CC2)N(C)C)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide?
The InChIKey is NSDRBMNLXKXYSX-ZQRQZVKFSA-N. The full InChI is InChI=1S/C26H32ClF3N4O3/c1-31-24(36)17-6-5-16(22(27)11-17)9-19(34(2)3)14-33-23(35)12-21(25(7-8-25)26(28,29)30)18-10-20(37-4)15-32-13-18/h5-6,10-11,13,15,19,21H,7-9,12,14H2,1-4H3,(H,31,36)(H,33,35)/t19-,21?/m0/s1.
What are the key properties of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide?
3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide has a molecular weight of 541.01 g/mol, XLogP of 4.21, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N-methylbenzamide is sourced from PubChem (CID 165404942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).