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

C19H22F3N5O — CID 91921039

IUPACN-[(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2,4,5-trifluorophenyl)methyl]piperidin-3-yl]cyclopropanecarboxamide
SMILESCc1nc([C@H]2CCN(Cc3cc(F)c(F)cc3F)C[C@H]2NC(=O)C2CC2)n[nH]1
InChIInChI=1S/C19H22F3N5O/c1-10-23-18(26-25-10)13-4-5-27(9-17(13)24-19(28)11-2-3-11)8-12-6-15(21)16(22)7-14(12)20/h6-7,11,13,17H,2-5,8-9H2,1H3,(H,24,28)(H,23,25,26)/t13-,17+/m0/s1
InChIKeyASFUFRCFCNZFGV-SUMWQHHRSA-N
MW393.41 g/mol
LogP2.41
Rot. Bonds5

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

N-[(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2,4,5-trifluorophenyl)methyl]piperidin-3-yl]cyclopropanecarboxamide (PubChem CID 91921039) has the molecular formula C19H22F3N5O and a molecular weight of 393.41 g/mol. Its IUPAC name is N-[(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2,4,5-trifluorophenyl)methyl]piperidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2,4,5-trifluorophenyl)methyl]piperidin-3-yl]cyclopropanecarboxamide
PubChem CID91921039
Molecular FormulaC19H22F3N5O
Molecular Weight393.41 g/mol
Exact Mass393.18
IUPAC NameN-[(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2,4,5-trifluorophenyl)methyl]piperidin-3-yl]cyclopropanecarboxamide
SMILESCc1nc([C@H]2CCN(Cc3cc(F)c(F)cc3F)C[C@H]2NC(=O)C2CC2)n[nH]1
InChIInChI=1S/C19H22F3N5O/c1-10-23-18(26-25-10)13-4-5-27(9-17(13)24-19(28)11-2-3-11)8-12-6-15(21)16(22)7-14(12)20/h6-7,11,13,17H,2-5,8-9H2,1H3,(H,24,28)(H,23,25,26)/t13-,17+/m0/s1
InChIKeyASFUFRCFCNZFGV-SUMWQHHRSA-N
XLogP2.41
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2,4,5-trifluorophenyl)methyl]piperidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2,4,5-trifluorophenyl)methyl]piperidin-3-yl]cyclopropanecarboxamide (CID 91921039) is N-[(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2,4,5-trifluorophenyl)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-[(2,4,5-trifluorophenyl)methyl]piperidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2,4,5-trifluorophenyl)methyl]piperidin-3-yl]cyclopropanecarboxamide is Cc1nc([C@H]2CCN(Cc3cc(F)c(F)cc3F)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-[(2,4,5-trifluorophenyl)methyl]piperidin-3-yl]cyclopropanecarboxamide?
The InChIKey is ASFUFRCFCNZFGV-SUMWQHHRSA-N. The full InChI is InChI=1S/C19H22F3N5O/c1-10-23-18(26-25-10)13-4-5-27(9-17(13)24-19(28)11-2-3-11)8-12-6-15(21)16(22)7-14(12)20/h6-7,11,13,17H,2-5,8-9H2,1H3,(H,24,28)(H,23,25,26)/t13-,17+/m0/s1.
What are the key properties of N-[(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2,4,5-trifluorophenyl)methyl]piperidin-3-yl]cyclopropanecarboxamide?
N-[(3S,4S)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2,4,5-trifluorophenyl)methyl]piperidin-3-yl]cyclopropanecarboxamide has a molecular weight of 393.41 g/mol, XLogP of 2.41, 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-[(2,4,5-trifluorophenyl)methyl]piperidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 91921039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).