2,4-difluoro-N-[1-[[5-methyl-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-[4-(propan-2-ylcarbamoyl)cyclohexyl]amino]butylidene]benzamide

C34H47F2N5O3 — CID 123864640

IUPAC2,4-difluoro-N-[1-[[5-methyl-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-[4-(propan-2-ylcarbamoyl)cyclohexyl]amino]butylidene]benzamide
SMILESCCC/C(=N\C(=O)c1ccc(F)cc1F)N(c1cc(OCCN2CCCCC2)ncc1C)C1CCC(C(=O)NC(C)C)CC1
InChIInChI=1S/C34H47F2N5O3/c1-5-9-31(39-34(43)28-15-12-26(35)20-29(28)36)41(27-13-10-25(11-14-27)33(42)38-23(2)3)30-21-32(37-22-24(30)4)44-19-18-40-16-7-6-8-17-40/h12,15,20-23,25,27H,5-11,13-14,16-19H2,1-4H3,(H,38,42)/b39-31+
InChIKeyUKXYICTVAADLHB-KGHBKMJJSA-N
MW611.78 g/mol
LogP6.46
Rot. Bonds11

About 2,4-difluoro-N-[1-[[5-methyl-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-[4-(propan-2-ylcarbamoyl)cyclohexyl]amino]butylidene]benzamide

2,4-difluoro-N-[1-[[5-methyl-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-[4-(propan-2-ylcarbamoyl)cyclohexyl]amino]butylidene]benzamide (PubChem CID 123864640) has the molecular formula C34H47F2N5O3 and a molecular weight of 611.78 g/mol. Its IUPAC name is 2,4-difluoro-N-[1-[[5-methyl-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-[4-(propan-2-ylcarbamoyl)cyclohexyl]amino]butylidene]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[1-[[5-methyl-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-[4-(propan-2-ylcarbamoyl)cyclohexyl]amino]butylidene]benzamide
PubChem CID123864640
Molecular FormulaC34H47F2N5O3
Molecular Weight611.78 g/mol
Exact Mass611.36
IUPAC Name2,4-difluoro-N-[1-[[5-methyl-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-[4-(propan-2-ylcarbamoyl)cyclohexyl]amino]butylidene]benzamide
SMILESCCC/C(=N\C(=O)c1ccc(F)cc1F)N(c1cc(OCCN2CCCCC2)ncc1C)C1CCC(C(=O)NC(C)C)CC1
InChIInChI=1S/C34H47F2N5O3/c1-5-9-31(39-34(43)28-15-12-26(35)20-29(28)36)41(27-13-10-25(11-14-27)33(42)38-23(2)3)30-21-32(37-22-24(30)4)44-19-18-40-16-7-6-8-17-40/h12,15,20-23,25,27H,5-11,13-14,16-19H2,1-4H3,(H,38,42)/b39-31+
InChIKeyUKXYICTVAADLHB-KGHBKMJJSA-N
XLogP6.46
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.78
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-acetamidophenyl)ethoxy]-4-fluoro-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23646473
2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58525337
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(1-methylpiperidin-2-yl)methoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58525362
4-[[4-(cyclohexylmethoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58525374
6-[(4-Fluorophenyl)oxy]-N-[2-(methyloxy)ethyl]-N-(4-{[(3S)-3-methyl-1-piperazinyl]methyl}phenyl)-3-pyridinecarboxamide
CID 59262173
US10023543, Example 94
CID 123453714
US11578061, Example 182
CID 165385828
US11578061, Example 34
CID 165385941
3-[(4-acetamidophenyl)methoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 23396266
(10Z)-15-fluoro-N-[4-[(1-methylpiperidin-4-yl)carbamoyl]cyclohexyl]-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide
CID 177376501
3-(4-oxoquinazolin-3(4H)-yl)-N-[trans-4-(pyridin-2-yloxy)tetrahydro-2H-pyran-3-yl]propanamide
CID 91796540
N-(2-fluorobenzyl)-4-(4-{[3-(3-pyridinyloxy)propyl]amino}-1-piperidinyl)benzamide
CID 42276956

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[1-[[5-methyl-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-[4-(propan-2-ylcarbamoyl)cyclohexyl]amino]butylidene]benzamide?
The IUPAC name of 2,4-difluoro-N-[1-[[5-methyl-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-[4-(propan-2-ylcarbamoyl)cyclohexyl]amino]butylidene]benzamide (CID 123864640) is 2,4-difluoro-N-[1-[[5-methyl-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-[4-(propan-2-ylcarbamoyl)cyclohexyl]amino]butylidene]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[1-[[5-methyl-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-[4-(propan-2-ylcarbamoyl)cyclohexyl]amino]butylidene]benzamide?
The canonical SMILES for 2,4-difluoro-N-[1-[[5-methyl-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-[4-(propan-2-ylcarbamoyl)cyclohexyl]amino]butylidene]benzamide is CCC/C(=N\C(=O)c1ccc(F)cc1F)N(c1cc(OCCN2CCCCC2)ncc1C)C1CCC(C(=O)NC(C)C)CC1.
What is the InChIKey of 2,4-difluoro-N-[1-[[5-methyl-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-[4-(propan-2-ylcarbamoyl)cyclohexyl]amino]butylidene]benzamide?
The InChIKey is UKXYICTVAADLHB-KGHBKMJJSA-N. The full InChI is InChI=1S/C34H47F2N5O3/c1-5-9-31(39-34(43)28-15-12-26(35)20-29(28)36)41(27-13-10-25(11-14-27)33(42)38-23(2)3)30-21-32(37-22-24(30)4)44-19-18-40-16-7-6-8-17-40/h12,15,20-23,25,27H,5-11,13-14,16-19H2,1-4H3,(H,38,42)/b39-31+.
What are the key properties of 2,4-difluoro-N-[1-[[5-methyl-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-[4-(propan-2-ylcarbamoyl)cyclohexyl]amino]butylidene]benzamide?
2,4-difluoro-N-[1-[[5-methyl-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-[4-(propan-2-ylcarbamoyl)cyclohexyl]amino]butylidene]benzamide has a molecular weight of 611.78 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[1-[[5-methyl-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-[4-(propan-2-ylcarbamoyl)cyclohexyl]amino]butylidene]benzamide is sourced from PubChem (CID 123864640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).