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

C19H23F2N5O — CID 91921036

IUPACN-[(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]cyclopropanecarboxamide
SMILESCc1nc([C@H]2CCN(Cc3ccc(F)c(F)c3)C[C@H]2NC(=O)C2CC2)n[nH]1
InChIInChI=1S/C19H23F2N5O/c1-11-22-18(25-24-11)14-6-7-26(9-12-2-5-15(20)16(21)8-12)10-17(14)23-19(27)13-3-4-13/h2,5,8,13-14,17H,3-4,6-7,9-10H2,1H3,(H,23,27)(H,22,24,25)/t14-,17+/m0/s1
InChIKeyAMBMKIAEPKAZHT-WMLDXEAASA-N
MW375.42 g/mol
LogP2.28
Rot. Bonds5

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

N-[(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]cyclopropanecarboxamide (PubChem CID 91921036) has the molecular formula C19H23F2N5O and a molecular weight of 375.42 g/mol. Its IUPAC name is N-[(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]cyclopropanecarboxamide
PubChem CID91921036
Molecular FormulaC19H23F2N5O
Molecular Weight375.42 g/mol
Exact Mass375.19
IUPAC NameN-[(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]cyclopropanecarboxamide
SMILESCc1nc([C@H]2CCN(Cc3ccc(F)c(F)c3)C[C@H]2NC(=O)C2CC2)n[nH]1
InChIInChI=1S/C19H23F2N5O/c1-11-22-18(25-24-11)14-6-7-26(9-12-2-5-15(20)16(21)8-12)10-17(14)23-19(27)13-3-4-13/h2,5,8,13-14,17H,3-4,6-7,9-10H2,1H3,(H,23,27)(H,22,24,25)/t14-,17+/m0/s1
InChIKeyAMBMKIAEPKAZHT-WMLDXEAASA-N
XLogP2.28
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]cyclopropanecarboxamide (CID 91921036) is N-[(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]cyclopropanecarboxamide is Cc1nc([C@H]2CCN(Cc3ccc(F)c(F)c3)C[C@H]2NC(=O)C2CC2)n[nH]1.
What is the InChIKey of N-[(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]cyclopropanecarboxamide?
The InChIKey is AMBMKIAEPKAZHT-WMLDXEAASA-N. The full InChI is InChI=1S/C19H23F2N5O/c1-11-22-18(25-24-11)14-6-7-26(9-12-2-5-15(20)16(21)8-12)10-17(14)23-19(27)13-3-4-13/h2,5,8,13-14,17H,3-4,6-7,9-10H2,1H3,(H,23,27)(H,22,24,25)/t14-,17+/m0/s1.
What are the key properties of N-[(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]cyclopropanecarboxamide?
N-[(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]cyclopropanecarboxamide has a molecular weight of 375.42 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 91921036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).