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

C24H28ClF3N4O2 — CID 166025332

IUPAC4-[(2S)-3-[[(3S)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide
SMILESCN(C)[C@H](CNC(=O)C[C@H](c1ccc(Cl)cn1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C24H28ClF3N4O2/c1-32(2)18(11-15-3-5-16(6-4-15)22(29)34)14-31-21(33)12-19(20-8-7-17(25)13-30-20)23(9-10-23)24(26,27)28/h3-8,13,18-19H,9-12,14H2,1-2H3,(H2,29,34)(H,31,33)/t18-,19+/m0/s1
InChIKeyVCFRNMXGEMXABD-RBUKOAKNSA-N
MW496.96 g/mol
LogP3.94
Rot. Bonds10

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

4-[(2S)-3-[[(3S)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide (PubChem CID 166025332) has the molecular formula C24H28ClF3N4O2 and a molecular weight of 496.96 g/mol. Its IUPAC name is 4-[(2S)-3-[[(3S)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide.

Molecular Properties

Compound Name4-[(2S)-3-[[(3S)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide
PubChem CID166025332
Molecular FormulaC24H28ClF3N4O2
Molecular Weight496.96 g/mol
Exact Mass496.19
IUPAC Name4-[(2S)-3-[[(3S)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide
SMILESCN(C)[C@H](CNC(=O)C[C@H](c1ccc(Cl)cn1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C24H28ClF3N4O2/c1-32(2)18(11-15-3-5-16(6-4-15)22(29)34)14-31-21(33)12-19(20-8-7-17(25)13-30-20)23(9-10-23)24(26,27)28/h3-8,13,18-19H,9-12,14H2,1-2H3,(H2,29,34)(H,31,33)/t18-,19+/m0/s1
InChIKeyVCFRNMXGEMXABD-RBUKOAKNSA-N
XLogP3.94
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.96
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[[(3S)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide?
The IUPAC name of 4-[(2S)-3-[[(3S)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide (CID 166025332) is 4-[(2S)-3-[[(3S)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide.
What is the SMILES notation for 4-[(2S)-3-[[(3S)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide?
The canonical SMILES for 4-[(2S)-3-[[(3S)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide is CN(C)[C@H](CNC(=O)C[C@H](c1ccc(Cl)cn1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[(2S)-3-[[(3S)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide?
The InChIKey is VCFRNMXGEMXABD-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H28ClF3N4O2/c1-32(2)18(11-15-3-5-16(6-4-15)22(29)34)14-31-21(33)12-19(20-8-7-17(25)13-30-20)23(9-10-23)24(26,27)28/h3-8,13,18-19H,9-12,14H2,1-2H3,(H2,29,34)(H,31,33)/t18-,19+/m0/s1.
What are the key properties of 4-[(2S)-3-[[(3S)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide?
4-[(2S)-3-[[(3S)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide has a molecular weight of 496.96 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[[(3S)-3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 166025332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).