N-[(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]cyclopropanecarboxamide

C20H24F3N5O — CID 91921065

IUPACN-[(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]cyclopropanecarboxamide
SMILESCc1nc([C@H]2CCN(Cc3ccc(C(F)(F)F)cc3)C[C@H]2NC(=O)C2CC2)n[nH]1
InChIInChI=1S/C20H24F3N5O/c1-12-24-18(27-26-12)16-8-9-28(11-17(16)25-19(29)14-4-5-14)10-13-2-6-15(7-3-13)20(21,22)23/h2-3,6-7,14,16-17H,4-5,8-11H2,1H3,(H,25,29)(H,24,26,27)/t16-,17+/m0/s1
InChIKeyUOFAKJKKBPLWLE-DLBZAZTESA-N
MW407.44 g/mol
LogP3.02
Rot. Bonds5

About N-[(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]cyclopropanecarboxamide

N-[(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]cyclopropanecarboxamide (PubChem CID 91921065) has the molecular formula C20H24F3N5O and a molecular weight of 407.44 g/mol. Its IUPAC name is N-[(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]cyclopropanecarboxamide
PubChem CID91921065
Molecular FormulaC20H24F3N5O
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC NameN-[(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]cyclopropanecarboxamide
SMILESCc1nc([C@H]2CCN(Cc3ccc(C(F)(F)F)cc3)C[C@H]2NC(=O)C2CC2)n[nH]1
InChIInChI=1S/C20H24F3N5O/c1-12-24-18(27-26-12)16-8-9-28(11-17(16)25-19(29)14-4-5-14)10-13-2-6-15(7-3-13)20(21,22)23/h2-3,6-7,14,16-17H,4-5,8-11H2,1H3,(H,25,29)(H,24,26,27)/t16-,17+/m0/s1
InChIKeyUOFAKJKKBPLWLE-DLBZAZTESA-N
XLogP3.02
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]cyclopentanecarboxamide
CID 11988311
4,4-difluoro-N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]cyclohexanecarboxamide
CID 44565037
3,3-difluoro-N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]cyclobutanecarboxamide
CID 44565038
3,3-difluoro-N-((1S,3R)-3-(4-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44565080
Butanamide, 4,4,4-trifluoro-N-[(1S)-3-[3-[3-methyl-5-isopropyl-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]-
CID 473702
N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]cyclobutanecarboxamide
CID 42623163
N-((1S)-3-(4-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44590230
4-(aminomethyl)-N-[(1S)-2-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide
CID 66674351
(S)-N-(3-(4-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)piperidin-1-yl)-1-phenylpropyl)cyclobutanecarboxamide
CID 44415784
N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]acetamide
CID 44564835
3,3,3-trifluoro-N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]propanamide
CID 44564884
2-cyclopropyl-N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]acetamide
CID 44564886

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]cyclopropanecarboxamide (CID 91921065) is N-[(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]cyclopropanecarboxamide is Cc1nc([C@H]2CCN(Cc3ccc(C(F)(F)F)cc3)C[C@H]2NC(=O)C2CC2)n[nH]1.
What is the InChIKey of N-[(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]cyclopropanecarboxamide?
The InChIKey is UOFAKJKKBPLWLE-DLBZAZTESA-N. The full InChI is InChI=1S/C20H24F3N5O/c1-12-24-18(27-26-12)16-8-9-28(11-17(16)25-19(29)14-4-5-14)10-13-2-6-15(7-3-13)20(21,22)23/h2-3,6-7,14,16-17H,4-5,8-11H2,1H3,(H,25,29)(H,24,26,27)/t16-,17+/m0/s1.
What are the key properties of N-[(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]cyclopropanecarboxamide?
N-[(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]cyclopropanecarboxamide has a molecular weight of 407.44 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 91921065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).