4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,6-difluorobenzamide

C25H29F5N4O3 — CID 165404960

IUPAC4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,6-difluorobenzamide
SMILESCOc1ccc(C(CC(=O)NC[C@H](Cc2cc(F)c(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)cn1
InChIInChI=1S/C25H29F5N4O3/c1-34(2)16(8-14-9-18(26)22(23(31)36)19(27)10-14)13-32-20(35)11-17(24(6-7-24)25(28,29)30)15-4-5-21(37-3)33-12-15/h4-5,9-10,12,16-17H,6-8,11,13H2,1-3H3,(H2,31,36)(H,32,35)/t16-,17?/m0/s1
InChIKeyFKCODLJNXZKLEN-BHWOMJMDSA-N
MW528.52 g/mol
LogP3.57
Rot. Bonds11

About 4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,6-difluorobenzamide

4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,6-difluorobenzamide (PubChem CID 165404960) has the molecular formula C25H29F5N4O3 and a molecular weight of 528.52 g/mol. Its IUPAC name is 4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,6-difluorobenzamide.

Molecular Properties

Compound Name4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,6-difluorobenzamide
PubChem CID165404960
Molecular FormulaC25H29F5N4O3
Molecular Weight528.52 g/mol
Exact Mass528.22
IUPAC Name4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,6-difluorobenzamide
SMILESCOc1ccc(C(CC(=O)NC[C@H](Cc2cc(F)c(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)cn1
InChIInChI=1S/C25H29F5N4O3/c1-34(2)16(8-14-9-18(26)22(23(31)36)19(27)10-14)13-32-20(35)11-17(24(6-7-24)25(28,29)30)15-4-5-21(37-3)33-12-15/h4-5,9-10,12,16-17H,6-8,11,13H2,1-3H3,(H2,31,36)(H,32,35)/t16-,17?/m0/s1
InChIKeyFKCODLJNXZKLEN-BHWOMJMDSA-N
XLogP3.57
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.52
LogP ≤ 53.57
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-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,6-difluorobenzamide?
The IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,6-difluorobenzamide (CID 165404960) is 4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,6-difluorobenzamide.
What is the SMILES notation for 4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,6-difluorobenzamide?
The canonical SMILES for 4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,6-difluorobenzamide is COc1ccc(C(CC(=O)NC[C@H](Cc2cc(F)c(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)cn1.
What is the InChIKey of 4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,6-difluorobenzamide?
The InChIKey is FKCODLJNXZKLEN-BHWOMJMDSA-N. The full InChI is InChI=1S/C25H29F5N4O3/c1-34(2)16(8-14-9-18(26)22(23(31)36)19(27)10-14)13-32-20(35)11-17(24(6-7-24)25(28,29)30)15-4-5-21(37-3)33-12-15/h4-5,9-10,12,16-17H,6-8,11,13H2,1-3H3,(H2,31,36)(H,32,35)/t16-,17?/m0/s1.
What are the key properties of 4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,6-difluorobenzamide?
4-[(2S)-2-(dimethylamino)-3-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,6-difluorobenzamide has a molecular weight of 528.52 g/mol, XLogP of 3.57, 11 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-[[3-(6-methoxy-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,6-difluorobenzamide is sourced from PubChem (CID 165404960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).