N-[[2-butyl-5-(difluoromethyl)-4-[(E)-1-(methylamino)prop-1-en-2-yl]anilino]methyl]-N-[3-[(1-piperidin-4-ylpiperidin-4-yl)amino]but-3-enyl]acetamide

C32H52F2N6O — CID 154690095

IUPACN-[[2-butyl-5-(difluoromethyl)-4-[(E)-1-(methylamino)prop-1-en-2-yl]anilino]methyl]-N-[3-[(1-piperidin-4-ylpiperidin-4-yl)amino]but-3-enyl]acetamide
SMILESC=C(CCN(CNc1cc(C(F)F)c(/C(C)=C/NC)cc1CCCC)C(C)=O)NC1CCN(C2CCNCC2)CC1
InChIInChI=1S/C32H52F2N6O/c1-6-7-8-26-19-29(23(2)21-35-5)30(32(33)34)20-31(26)37-22-40(25(4)41)16-11-24(3)38-27-12-17-39(18-13-27)28-9-14-36-15-10-28/h19-21,27-28,32,35-38H,3,6-18,22H2,1-2,4-5H3/b23-21+
InChIKeyWXWWANRAGDDXDC-XTQSDGFTSA-N
MW574.81 g/mol
LogP5.47
Rot. Bonds15

About N-[[2-butyl-5-(difluoromethyl)-4-[(E)-1-(methylamino)prop-1-en-2-yl]anilino]methyl]-N-[3-[(1-piperidin-4-ylpiperidin-4-yl)amino]but-3-enyl]acetamide

N-[[2-butyl-5-(difluoromethyl)-4-[(E)-1-(methylamino)prop-1-en-2-yl]anilino]methyl]-N-[3-[(1-piperidin-4-ylpiperidin-4-yl)amino]but-3-enyl]acetamide (PubChem CID 154690095) has the molecular formula C32H52F2N6O and a molecular weight of 574.81 g/mol. Its IUPAC name is N-[[2-butyl-5-(difluoromethyl)-4-[(E)-1-(methylamino)prop-1-en-2-yl]anilino]methyl]-N-[3-[(1-piperidin-4-ylpiperidin-4-yl)amino]but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[[2-butyl-5-(difluoromethyl)-4-[(E)-1-(methylamino)prop-1-en-2-yl]anilino]methyl]-N-[3-[(1-piperidin-4-ylpiperidin-4-yl)amino]but-3-enyl]acetamide
PubChem CID154690095
Molecular FormulaC32H52F2N6O
Molecular Weight574.81 g/mol
Exact Mass574.42
IUPAC NameN-[[2-butyl-5-(difluoromethyl)-4-[(E)-1-(methylamino)prop-1-en-2-yl]anilino]methyl]-N-[3-[(1-piperidin-4-ylpiperidin-4-yl)amino]but-3-enyl]acetamide
SMILESC=C(CCN(CNc1cc(C(F)F)c(/C(C)=C/NC)cc1CCCC)C(C)=O)NC1CCN(C2CCNCC2)CC1
InChIInChI=1S/C32H52F2N6O/c1-6-7-8-26-19-29(23(2)21-35-5)30(32(33)34)20-31(26)37-22-40(25(4)41)16-11-24(3)38-27-12-17-39(18-13-27)28-9-14-36-15-10-28/h19-21,27-28,32,35-38H,3,6-18,22H2,1-2,4-5H3/b23-21+
InChIKeyWXWWANRAGDDXDC-XTQSDGFTSA-N
XLogP5.47
TPSA71.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2-Methyl-4-perfluoroisopropylphenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49780162
N-(3-((1-(1-(pentan-2-yl)piperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)ureido)methyl)benzyl)acrylamide
CID 126711177
1-(4-isopropyl-2,5-dimethylphenyl)-6-methyldihydro-2,4(1H,3H)-pyrimidinedione
CID 15945659
N-{[1-(2,5-dimethylbenzyl)piperidin-4-yl]methyl}-N'-(3,4-dimethylphenyl)urea
CID 22430460
1-(3,5-Bis(trifluoromethyl)phenyl)-3-(1-((1-acetylpiperidin-4-yl)methyl)piperidin-4-yl)urea
CID 44446422
1-(3,5-Bis(trifluoromethyl)phenyl)-3-(1-((1-pivaloylpiperidin-4-yl)methyl)piperidin-4-yl)urea
CID 44446423
1-(1-((9-Acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)methyl)piperidin-4-yl)-3-(3-fluoro-5-(trifluoromethyl)phenyl)urea
CID 44446450
N-(2-((1-(1-(pentan-2-yl)piperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)ureido)methyl)benzyl)acrylamide
CID 126711178
1-(1-Acetylpiperidin-4-yl)-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 20908241
4-[3,5-bis(trifluoromethyl)phenyl]-N-[(2S)-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]piperazine-1-carboxamide
CID 168265138
4-[3,5-bis(trifluoromethyl)anilino]-N-[(2S)-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]piperidine-1-carboxamide
CID 168265145
N-[(2S)-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]-4-[4-(trifluoromethyl)anilino]piperidine-1-carboxamide
CID 168265218

Frequently Asked Questions

What is the IUPAC name of N-[[2-butyl-5-(difluoromethyl)-4-[(E)-1-(methylamino)prop-1-en-2-yl]anilino]methyl]-N-[3-[(1-piperidin-4-ylpiperidin-4-yl)amino]but-3-enyl]acetamide?
The IUPAC name of N-[[2-butyl-5-(difluoromethyl)-4-[(E)-1-(methylamino)prop-1-en-2-yl]anilino]methyl]-N-[3-[(1-piperidin-4-ylpiperidin-4-yl)amino]but-3-enyl]acetamide (CID 154690095) is N-[[2-butyl-5-(difluoromethyl)-4-[(E)-1-(methylamino)prop-1-en-2-yl]anilino]methyl]-N-[3-[(1-piperidin-4-ylpiperidin-4-yl)amino]but-3-enyl]acetamide.
What is the SMILES notation for N-[[2-butyl-5-(difluoromethyl)-4-[(E)-1-(methylamino)prop-1-en-2-yl]anilino]methyl]-N-[3-[(1-piperidin-4-ylpiperidin-4-yl)amino]but-3-enyl]acetamide?
The canonical SMILES for N-[[2-butyl-5-(difluoromethyl)-4-[(E)-1-(methylamino)prop-1-en-2-yl]anilino]methyl]-N-[3-[(1-piperidin-4-ylpiperidin-4-yl)amino]but-3-enyl]acetamide is C=C(CCN(CNc1cc(C(F)F)c(/C(C)=C/NC)cc1CCCC)C(C)=O)NC1CCN(C2CCNCC2)CC1.
What is the InChIKey of N-[[2-butyl-5-(difluoromethyl)-4-[(E)-1-(methylamino)prop-1-en-2-yl]anilino]methyl]-N-[3-[(1-piperidin-4-ylpiperidin-4-yl)amino]but-3-enyl]acetamide?
The InChIKey is WXWWANRAGDDXDC-XTQSDGFTSA-N. The full InChI is InChI=1S/C32H52F2N6O/c1-6-7-8-26-19-29(23(2)21-35-5)30(32(33)34)20-31(26)37-22-40(25(4)41)16-11-24(3)38-27-12-17-39(18-13-27)28-9-14-36-15-10-28/h19-21,27-28,32,35-38H,3,6-18,22H2,1-2,4-5H3/b23-21+.
What are the key properties of N-[[2-butyl-5-(difluoromethyl)-4-[(E)-1-(methylamino)prop-1-en-2-yl]anilino]methyl]-N-[3-[(1-piperidin-4-ylpiperidin-4-yl)amino]but-3-enyl]acetamide?
N-[[2-butyl-5-(difluoromethyl)-4-[(E)-1-(methylamino)prop-1-en-2-yl]anilino]methyl]-N-[3-[(1-piperidin-4-ylpiperidin-4-yl)amino]but-3-enyl]acetamide has a molecular weight of 574.81 g/mol, XLogP of 5.47, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-butyl-5-(difluoromethyl)-4-[(E)-1-(methylamino)prop-1-en-2-yl]anilino]methyl]-N-[3-[(1-piperidin-4-ylpiperidin-4-yl)amino]but-3-enyl]acetamide is sourced from PubChem (CID 154690095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).