3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide

C24H27ClF4N4O2 — CID 165404999

IUPAC3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide
SMILESCN(C)[C@H](CNC(=O)CC(c1cncc(F)c1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C24H27ClF4N4O2/c1-33(2)18(8-14-3-4-15(22(30)35)9-20(14)25)13-32-21(34)10-19(16-7-17(26)12-31-11-16)23(5-6-23)24(27,28)29/h3-4,7,9,11-12,18-19H,5-6,8,10,13H2,1-2H3,(H2,30,35)(H,32,34)/t18-,19?/m0/s1
InChIKeyQRCRLRWKZJKXDE-OYKVQYDMSA-N
MW514.95 g/mol
LogP4.08
Rot. Bonds10

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

3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide (PubChem CID 165404999) has the molecular formula C24H27ClF4N4O2 and a molecular weight of 514.95 g/mol. Its IUPAC name is 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide
PubChem CID165404999
Molecular FormulaC24H27ClF4N4O2
Molecular Weight514.95 g/mol
Exact Mass514.18
IUPAC Name3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide
SMILESCN(C)[C@H](CNC(=O)CC(c1cncc(F)c1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C24H27ClF4N4O2/c1-33(2)18(8-14-3-4-15(22(30)35)9-20(14)25)13-32-21(34)10-19(16-7-17(26)12-31-11-16)23(5-6-23)24(27,28)29/h3-4,7,9,11-12,18-19H,5-6,8,10,13H2,1-2H3,(H2,30,35)(H,32,34)/t18-,19?/m0/s1
InChIKeyQRCRLRWKZJKXDE-OYKVQYDMSA-N
XLogP4.08
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.95
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide?
The IUPAC name of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide (CID 165404999) is 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide.
What is the SMILES notation for 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide?
The canonical SMILES for 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide is CN(C)[C@H](CNC(=O)CC(c1cncc(F)c1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)cc1Cl.
What is the InChIKey of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide?
The InChIKey is QRCRLRWKZJKXDE-OYKVQYDMSA-N. The full InChI is InChI=1S/C24H27ClF4N4O2/c1-33(2)18(8-14-3-4-15(22(30)35)9-20(14)25)13-32-21(34)10-19(16-7-17(26)12-31-11-16)23(5-6-23)24(27,28)29/h3-4,7,9,11-12,18-19H,5-6,8,10,13H2,1-2H3,(H2,30,35)(H,32,34)/t18-,19?/m0/s1.
What are the key properties of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide?
3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide has a molecular weight of 514.95 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-(5-fluoro-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide is sourced from PubChem (CID 165404999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).