2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2,2,2-trifluoroethylamino)pentan-2-yl]-2-pyridinyl]pentanamide

C25H31F5N4O2 — CID 11466435

IUPAC2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2,2,2-trifluoroethylamino)pentan-2-yl]-2-pyridinyl]pentanamide
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(C(C)CC(C)NCC(F)(F)F)cn1
InChIInChI=1S/C25H31F5N4O2/c1-4-5-21(33-23(35)11-17-9-19(26)12-20(27)10-17)24(36)34-22-7-6-18(13-31-22)15(2)8-16(3)32-14-25(28,29)30/h6-7,9-10,12-13,15-16,21,32H,4-5,8,11,14H2,1-3H3,(H,33,35)(H,31,34,36)
InChIKeyKKDDQIORNXOWNF-UHFFFAOYSA-N
MW514.54 g/mol
LogP4.86
Rot. Bonds12

About 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2,2,2-trifluoroethylamino)pentan-2-yl]-2-pyridinyl]pentanamide

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2,2,2-trifluoroethylamino)pentan-2-yl]-2-pyridinyl]pentanamide (PubChem CID 11466435) has the molecular formula C25H31F5N4O2 and a molecular weight of 514.54 g/mol. Its IUPAC name is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2,2,2-trifluoroethylamino)pentan-2-yl]-2-pyridinyl]pentanamide.

Molecular Properties

Compound Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2,2,2-trifluoroethylamino)pentan-2-yl]-2-pyridinyl]pentanamide
PubChem CID11466435
Molecular FormulaC25H31F5N4O2
Molecular Weight514.54 g/mol
Exact Mass514.24
IUPAC Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2,2,2-trifluoroethylamino)pentan-2-yl]-2-pyridinyl]pentanamide
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(C(C)CC(C)NCC(F)(F)F)cn1
InChIInChI=1S/C25H31F5N4O2/c1-4-5-21(33-23(35)11-17-9-19(26)12-20(27)10-17)24(36)34-22-7-6-18(13-31-22)15(2)8-16(3)32-14-25(28,29)30/h6-7,9-10,12-13,15-16,21,32H,4-5,8,11,14H2,1-3H3,(H,33,35)(H,31,34,36)
InChIKeyKKDDQIORNXOWNF-UHFFFAOYSA-N
XLogP4.86
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2,2,2-trifluoroethylamino)pentan-2-yl]-2-pyridinyl]pentanamide?
The IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2,2,2-trifluoroethylamino)pentan-2-yl]-2-pyridinyl]pentanamide (CID 11466435) is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2,2,2-trifluoroethylamino)pentan-2-yl]-2-pyridinyl]pentanamide.
What is the SMILES notation for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2,2,2-trifluoroethylamino)pentan-2-yl]-2-pyridinyl]pentanamide?
The canonical SMILES for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2,2,2-trifluoroethylamino)pentan-2-yl]-2-pyridinyl]pentanamide is CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(C(C)CC(C)NCC(F)(F)F)cn1.
What is the InChIKey of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2,2,2-trifluoroethylamino)pentan-2-yl]-2-pyridinyl]pentanamide?
The InChIKey is KKDDQIORNXOWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F5N4O2/c1-4-5-21(33-23(35)11-17-9-19(26)12-20(27)10-17)24(36)34-22-7-6-18(13-31-22)15(2)8-16(3)32-14-25(28,29)30/h6-7,9-10,12-13,15-16,21,32H,4-5,8,11,14H2,1-3H3,(H,33,35)(H,31,34,36).
What are the key properties of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2,2,2-trifluoroethylamino)pentan-2-yl]-2-pyridinyl]pentanamide?
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2,2,2-trifluoroethylamino)pentan-2-yl]-2-pyridinyl]pentanamide has a molecular weight of 514.54 g/mol, XLogP of 4.86, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(2,2,2-trifluoroethylamino)pentan-2-yl]-2-pyridinyl]pentanamide is sourced from PubChem (CID 11466435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).