formic acid;(E)-N-[[5-[(3-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C31H36F3N5O3 — CID 157174921

IUPACformic acid;(E)-N-[[5-[(3-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1cnccc1Nc1cncc(CN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)C2CCN(C(C)C)CC2)c1.O=CO
InChIInChI=1S/C30H34F3N5O.CH2O2/c1-21(2)37-14-11-27(12-15-37)38(29(39)9-6-23-4-7-25(8-5-23)30(31,32)33)20-24-16-26(19-35-18-24)36-28-10-13-34-17-22(28)3;2-1-3/h4-10,13,16-19,21,27H,11-12,14-15,20H2,1-3H3,(H,34,36);1H,(H,2,3)/b9-6+;
InChIKeyANWXRYLIPXPBKD-MLBSPLJJSA-N
MW583.66 g/mol
LogP6.16
Rot. Bonds8

About formic acid;(E)-N-[[5-[(3-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

formic acid;(E)-N-[[5-[(3-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 157174921) has the molecular formula C31H36F3N5O3 and a molecular weight of 583.66 g/mol. Its IUPAC name is formic acid;(E)-N-[[5-[(3-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Nameformic acid;(E)-N-[[5-[(3-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID157174921
Molecular FormulaC31H36F3N5O3
Molecular Weight583.66 g/mol
Exact Mass583.28
IUPAC Nameformic acid;(E)-N-[[5-[(3-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1cnccc1Nc1cncc(CN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)C2CCN(C(C)C)CC2)c1.O=CO
InChIInChI=1S/C30H34F3N5O.CH2O2/c1-21(2)37-14-11-27(12-15-37)38(29(39)9-6-23-4-7-25(8-5-23)30(31,32)33)20-24-16-26(19-35-18-24)36-28-10-13-34-17-22(28)3;2-1-3/h4-10,13,16-19,21,27H,11-12,14-15,20H2,1-3H3,(H,34,36);1H,(H,2,3)/b9-6+;
InChIKeyANWXRYLIPXPBKD-MLBSPLJJSA-N
XLogP6.16
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.66
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;(E)-N-[[5-[(3-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of formic acid;(E)-N-[[5-[(3-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 157174921) is formic acid;(E)-N-[[5-[(3-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for formic acid;(E)-N-[[5-[(3-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for formic acid;(E)-N-[[5-[(3-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is Cc1cnccc1Nc1cncc(CN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)C2CCN(C(C)C)CC2)c1.O=CO.
What is the InChIKey of formic acid;(E)-N-[[5-[(3-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ANWXRYLIPXPBKD-MLBSPLJJSA-N. The full InChI is InChI=1S/C30H34F3N5O.CH2O2/c1-21(2)37-14-11-27(12-15-37)38(29(39)9-6-23-4-7-25(8-5-23)30(31,32)33)20-24-16-26(19-35-18-24)36-28-10-13-34-17-22(28)3;2-1-3/h4-10,13,16-19,21,27H,11-12,14-15,20H2,1-3H3,(H,34,36);1H,(H,2,3)/b9-6+;.
What are the key properties of formic acid;(E)-N-[[5-[(3-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
formic acid;(E)-N-[[5-[(3-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 583.66 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(E)-N-[[5-[(3-methyl-4-pyridinyl)amino]-3-pyridinyl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 157174921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).