3,3,3-trifluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide

C24H34F3N5O — CID 44564884

IUPAC3,3,3-trifluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide
SMILESCc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)CC(F)(F)F)c2ccccc2)CC1
InChIInChI=1S/C24H34F3N5O/c1-16(2)23-30-29-18(4)32(23)20-10-12-31(13-11-20)17(3)14-21(19-8-6-5-7-9-19)28-22(33)15-24(25,26)27/h5-9,16-17,20-21H,10-15H2,1-4H3,(H,28,33)/t17?,21-/m0/s1
InChIKeyXOOALDFZEUJNSR-LFABVHOISA-N
MW465.56 g/mol
LogP4.94
Rot. Bonds8

About 3,3,3-trifluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide

3,3,3-trifluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide (PubChem CID 44564884) has the molecular formula C24H34F3N5O and a molecular weight of 465.56 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide
PubChem CID44564884
Molecular FormulaC24H34F3N5O
Molecular Weight465.56 g/mol
Exact Mass465.27
IUPAC Name3,3,3-trifluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide
SMILESCc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)CC(F)(F)F)c2ccccc2)CC1
InChIInChI=1S/C24H34F3N5O/c1-16(2)23-30-29-18(4)32(23)20-10-12-31(13-11-20)17(3)14-21(19-8-6-5-7-9-19)28-22(33)15-24(25,26)27/h5-9,16-17,20-21H,10-15H2,1-4H3,(H,28,33)/t17?,21-/m0/s1
InChIKeyXOOALDFZEUJNSR-LFABVHOISA-N
XLogP4.94
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 3002977
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CID 9843297
(2R)-4-[(8R)-8-Methyl-2-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[1,5-A]pyrazin-7(8H)-YL]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-amine
CID 23661697
4,4-difluoro-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-1-cyclohexanecarboxamide
CID 483407
Celsentri (Maraviroc)
CID 22570509
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CID 10132535
(1R)-1-(3,4-difluorobenzyl)-3-oxo-3-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]propylamine hydrochloride
CID 10157141
7-[(3R)-3-Amino-4-(2,5-difluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine
CID 10222794
(3R)-3-amino-1-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 11306468
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[(8R)-8-methyl-3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[3,4-a]pyrazin-7-yl]butan-1-one
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N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]cyclopentanecarboxamide
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N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]cyclohexanecarboxamide
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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide (CID 44564884) is 3,3,3-trifluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide is Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)CC(F)(F)F)c2ccccc2)CC1.
What is the InChIKey of 3,3,3-trifluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide?
The InChIKey is XOOALDFZEUJNSR-LFABVHOISA-N. The full InChI is InChI=1S/C24H34F3N5O/c1-16(2)23-30-29-18(4)32(23)20-10-12-31(13-11-20)17(3)14-21(19-8-6-5-7-9-19)28-22(33)15-24(25,26)27/h5-9,16-17,20-21H,10-15H2,1-4H3,(H,28,33)/t17?,21-/m0/s1.
What are the key properties of 3,3,3-trifluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide?
3,3,3-trifluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide has a molecular weight of 465.56 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]propanamide is sourced from PubChem (CID 44564884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).