benzene;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-methoxyphenyl)carbamoylamino]piperidin-1-yl]-N-methylacetamide

C32H36F6N4O3 — CID 142136667

IUPACbenzene;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-methoxyphenyl)carbamoylamino]piperidin-1-yl]-N-methylacetamide
SMILESCOc1ccc(NC(=O)NC2CCN(CC(=O)N(C)CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1.c1ccccc1
InChIInChI=1S/C26H30F6N4O3.C6H6/c1-35(10-7-17-13-18(25(27,28)29)15-19(14-17)26(30,31)32)23(37)16-36-11-8-21(9-12-36)34-24(38)33-20-3-5-22(39-2)6-4-20;1-2-4-6-5-3-1/h3-6,13-15,21H,7-12,16H2,1-2H3,(H2,33,34,38);1-6H
InChIKeyQYXBAWPDFWQYEE-UHFFFAOYSA-N
MW638.65 g/mol
LogP6.71
Rot. Bonds8

About benzene;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-methoxyphenyl)carbamoylamino]piperidin-1-yl]-N-methylacetamide

benzene;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-methoxyphenyl)carbamoylamino]piperidin-1-yl]-N-methylacetamide (PubChem CID 142136667) has the molecular formula C32H36F6N4O3 and a molecular weight of 638.65 g/mol. Its IUPAC name is benzene;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-methoxyphenyl)carbamoylamino]piperidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Namebenzene;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-methoxyphenyl)carbamoylamino]piperidin-1-yl]-N-methylacetamide
PubChem CID142136667
Molecular FormulaC32H36F6N4O3
Molecular Weight638.65 g/mol
Exact Mass638.27
IUPAC Namebenzene;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-methoxyphenyl)carbamoylamino]piperidin-1-yl]-N-methylacetamide
SMILESCOc1ccc(NC(=O)NC2CCN(CC(=O)N(C)CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1.c1ccccc1
InChIInChI=1S/C26H30F6N4O3.C6H6/c1-35(10-7-17-13-18(25(27,28)29)15-19(14-17)26(30,31)32)23(37)16-36-11-8-21(9-12-36)34-24(38)33-20-3-5-22(39-2)6-4-20;1-2-4-6-5-3-1/h3-6,13-15,21H,7-12,16H2,1-2H3,(H2,33,34,38);1-6H
InChIKeyQYXBAWPDFWQYEE-UHFFFAOYSA-N
XLogP6.71
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.65
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 112825822
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-3-(4-methoxyphenyl)propanamide
CID 18149186
N-[(5-chlorothiophen-2-yl)methyl]-2-[4-[(4-fluorophenyl)carbamoylamino]piperidin-1-yl]-N-methylacetamide
CID 112841545
1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3848011
1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[4-(2,2,2-trifluoroethyl)phenyl]urea
CID 126795861
1-[1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea
CID 12608520
1-cyclopropyl-3-(4-ethoxyphenyl)urea
CID 17264486
2-(4-benzylpiperidin-1-yl)-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 27151287
(2S)-2-(1,3-benzodioxol-4-yl)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(methylcarbamoylamino)piperidin-1-yl]acetamide
CID 59118630
1-[(4-methoxyphenyl)methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 49134865
1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea
CID 67038164
1-(1-tert-butylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 68609241

Frequently Asked Questions

What is the IUPAC name of benzene;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-methoxyphenyl)carbamoylamino]piperidin-1-yl]-N-methylacetamide?
The IUPAC name of benzene;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-methoxyphenyl)carbamoylamino]piperidin-1-yl]-N-methylacetamide (CID 142136667) is benzene;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-methoxyphenyl)carbamoylamino]piperidin-1-yl]-N-methylacetamide.
What is the SMILES notation for benzene;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-methoxyphenyl)carbamoylamino]piperidin-1-yl]-N-methylacetamide?
The canonical SMILES for benzene;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-methoxyphenyl)carbamoylamino]piperidin-1-yl]-N-methylacetamide is COc1ccc(NC(=O)NC2CCN(CC(=O)N(C)CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1.c1ccccc1.
What is the InChIKey of benzene;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-methoxyphenyl)carbamoylamino]piperidin-1-yl]-N-methylacetamide?
The InChIKey is QYXBAWPDFWQYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F6N4O3.C6H6/c1-35(10-7-17-13-18(25(27,28)29)15-19(14-17)26(30,31)32)23(37)16-36-11-8-21(9-12-36)34-24(38)33-20-3-5-22(39-2)6-4-20;1-2-4-6-5-3-1/h3-6,13-15,21H,7-12,16H2,1-2H3,(H2,33,34,38);1-6H.
What are the key properties of benzene;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-methoxyphenyl)carbamoylamino]piperidin-1-yl]-N-methylacetamide?
benzene;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-methoxyphenyl)carbamoylamino]piperidin-1-yl]-N-methylacetamide has a molecular weight of 638.65 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-methoxyphenyl)carbamoylamino]piperidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 142136667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).