1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[6-[ethyl(methyl)carbamoyl]-2-pyridinyl]methyl]piperazine-2-carboxamide

C28H35F2N5O5 — CID 175431091

IUPAC1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[6-[ethyl(methyl)carbamoyl]-2-pyridinyl]methyl]piperazine-2-carboxamide
SMILESCCN(C)C(=O)c1cccc(CNC(=O)C2CN(c3ccc(OC(F)F)c(OCC4CC4)c3)CCN2C(C)=O)n1
InChIInChI=1S/C28H35F2N5O5/c1-4-33(3)27(38)22-7-5-6-20(32-22)15-31-26(37)23-16-34(12-13-35(23)18(2)36)21-10-11-24(40-28(29)30)25(14-21)39-17-19-8-9-19/h5-7,10-11,14,19,23,28H,4,8-9,12-13,15-17H2,1-3H3,(H,31,37)
InChIKeyZKLMIJAFJGFWSX-UHFFFAOYSA-N
MW559.61 g/mol
LogP2.92
Rot. Bonds11

About 1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[6-[ethyl(methyl)carbamoyl]-2-pyridinyl]methyl]piperazine-2-carboxamide

1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[6-[ethyl(methyl)carbamoyl]-2-pyridinyl]methyl]piperazine-2-carboxamide (PubChem CID 175431091) has the molecular formula C28H35F2N5O5 and a molecular weight of 559.61 g/mol. Its IUPAC name is 1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[6-[ethyl(methyl)carbamoyl]-2-pyridinyl]methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[6-[ethyl(methyl)carbamoyl]-2-pyridinyl]methyl]piperazine-2-carboxamide
PubChem CID175431091
Molecular FormulaC28H35F2N5O5
Molecular Weight559.61 g/mol
Exact Mass559.26
IUPAC Name1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[6-[ethyl(methyl)carbamoyl]-2-pyridinyl]methyl]piperazine-2-carboxamide
SMILESCCN(C)C(=O)c1cccc(CNC(=O)C2CN(c3ccc(OC(F)F)c(OCC4CC4)c3)CCN2C(C)=O)n1
InChIInChI=1S/C28H35F2N5O5/c1-4-33(3)27(38)22-7-5-6-20(32-22)15-31-26(37)23-16-34(12-13-35(23)18(2)36)21-10-11-24(40-28(29)30)25(14-21)39-17-19-8-9-19/h5-7,10-11,14,19,23,28H,4,8-9,12-13,15-17H2,1-3H3,(H,31,37)
InChIKeyZKLMIJAFJGFWSX-UHFFFAOYSA-N
XLogP2.92
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.61
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-butoxy-N-(2-(4-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-1,4-diazepan-1-yl)ethyl)picolinamide
CID 44579230
N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-6-methylpyridine-2-carboxamide
CID 60204112
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]-N-methylpyridine-2-carboxamide
CID 3238710
[3-(3,4-Dimethoxyanilino)piperidino]-(6-methyl-2-pyridyl)methanone
CID 24793020
2-N,6-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2,6-dicarboxamide
CID 1132491
[6-(2,2-Difluoroethoxy)-2-pyridinyl]-[4-(2-fluoroanilino)piperidin-1-yl]methanone
CID 132288881
N-ethyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide
CID 11519017
N-methyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide
CID 11591258
N-[4-[2-(methylcarbamoyl)pyridin-4-yl]oxyphenyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide
CID 58968818
N-methyl-4-[[2-[(2,2,3,6-tetrafluoro-3H-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide
CID 59848979
N-methyl-4-[[2-[(2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide
CID 59848983
6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide
CID 157023244

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[6-[ethyl(methyl)carbamoyl]-2-pyridinyl]methyl]piperazine-2-carboxamide?
The IUPAC name of 1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[6-[ethyl(methyl)carbamoyl]-2-pyridinyl]methyl]piperazine-2-carboxamide (CID 175431091) is 1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[6-[ethyl(methyl)carbamoyl]-2-pyridinyl]methyl]piperazine-2-carboxamide.
What is the SMILES notation for 1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[6-[ethyl(methyl)carbamoyl]-2-pyridinyl]methyl]piperazine-2-carboxamide?
The canonical SMILES for 1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[6-[ethyl(methyl)carbamoyl]-2-pyridinyl]methyl]piperazine-2-carboxamide is CCN(C)C(=O)c1cccc(CNC(=O)C2CN(c3ccc(OC(F)F)c(OCC4CC4)c3)CCN2C(C)=O)n1.
What is the InChIKey of 1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[6-[ethyl(methyl)carbamoyl]-2-pyridinyl]methyl]piperazine-2-carboxamide?
The InChIKey is ZKLMIJAFJGFWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N5O5/c1-4-33(3)27(38)22-7-5-6-20(32-22)15-31-26(37)23-16-34(12-13-35(23)18(2)36)21-10-11-24(40-28(29)30)25(14-21)39-17-19-8-9-19/h5-7,10-11,14,19,23,28H,4,8-9,12-13,15-17H2,1-3H3,(H,31,37).
What are the key properties of 1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[6-[ethyl(methyl)carbamoyl]-2-pyridinyl]methyl]piperazine-2-carboxamide?
1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[6-[ethyl(methyl)carbamoyl]-2-pyridinyl]methyl]piperazine-2-carboxamide has a molecular weight of 559.61 g/mol, XLogP of 2.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[6-[ethyl(methyl)carbamoyl]-2-pyridinyl]methyl]piperazine-2-carboxamide is sourced from PubChem (CID 175431091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).