3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]propyl]benzamide

C25H27ClF6N4O2 — CID 165404943

IUPAC3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]propyl]benzamide
SMILESCN(C)[C@H](CNC(=O)CC(c1ccc(C(F)(F)F)nc1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C25H27ClF6N4O2/c1-36(2)17(9-14-3-4-15(22(33)38)10-19(14)26)13-35-21(37)11-18(23(7-8-23)25(30,31)32)16-5-6-20(34-12-16)24(27,28)29/h3-6,10,12,17-18H,7-9,11,13H2,1-2H3,(H2,33,38)(H,35,37)/t17-,18?/m0/s1
InChIKeyUVVLNIMFUFUDHF-ZENAZSQFSA-N
MW564.96 g/mol
LogP4.96
Rot. Bonds10

About 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]propyl]benzamide

3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]propyl]benzamide (PubChem CID 165404943) has the molecular formula C25H27ClF6N4O2 and a molecular weight of 564.96 g/mol. Its IUPAC name is 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]propyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]propyl]benzamide
PubChem CID165404943
Molecular FormulaC25H27ClF6N4O2
Molecular Weight564.96 g/mol
Exact Mass564.17
IUPAC Name3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]propyl]benzamide
SMILESCN(C)[C@H](CNC(=O)CC(c1ccc(C(F)(F)F)nc1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C25H27ClF6N4O2/c1-36(2)17(9-14-3-4-15(22(33)38)10-19(14)26)13-35-21(37)11-18(23(7-8-23)25(30,31)32)16-5-6-20(34-12-16)24(27,28)29/h3-6,10,12,17-18H,7-9,11,13H2,1-2H3,(H2,33,38)(H,35,37)/t17-,18?/m0/s1
InChIKeyUVVLNIMFUFUDHF-ZENAZSQFSA-N
XLogP4.96
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.96
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]propyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]propyl]benzamide?
The IUPAC name of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]propyl]benzamide (CID 165404943) is 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]propyl]benzamide.
What is the SMILES notation for 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]propyl]benzamide?
The canonical SMILES for 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]propyl]benzamide is CN(C)[C@H](CNC(=O)CC(c1ccc(C(F)(F)F)nc1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)cc1Cl.
What is the InChIKey of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]propyl]benzamide?
The InChIKey is UVVLNIMFUFUDHF-ZENAZSQFSA-N. The full InChI is InChI=1S/C25H27ClF6N4O2/c1-36(2)17(9-14-3-4-15(22(33)38)10-19(14)26)13-35-21(37)11-18(23(7-8-23)25(30,31)32)16-5-6-20(34-12-16)24(27,28)29/h3-6,10,12,17-18H,7-9,11,13H2,1-2H3,(H2,33,38)(H,35,37)/t17-,18?/m0/s1.
What are the key properties of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]propyl]benzamide?
3-chloro-4-[(2S)-2-(dimethylamino)-3-[[3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]propyl]benzamide has a molecular weight of 564.96 g/mol, XLogP of 4.96, 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-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]propyl]benzamide is sourced from PubChem (CID 165404943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).