N-[2-[[1-[(3R)-3-[4-(3-chlorophenyl)piperazin-1-yl]butan-2-yl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C28H35ClF3N5O2 — CID 70496442

IUPACN-[2-[[1-[(3R)-3-[4-(3-chlorophenyl)piperazin-1-yl]butan-2-yl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCC([C@@H](C)N1CCN(c2cccc(Cl)c2)CC1)N1CCCC1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H35ClF3N5O2/c1-19(35-12-14-36(15-13-35)24-9-4-8-23(29)17-24)20(2)37-11-5-10-25(37)34-26(38)18-33-27(39)21-6-3-7-22(16-21)28(30,31)32/h3-4,6-9,16-17,19-20,25H,5,10-15,18H2,1-2H3,(H,33,39)(H,34,38)/t19-,20?,25?/m1/s1
InChIKeyXADMXFXUCYXDDI-USEFPYCQSA-N
MW566.07 g/mol
LogP4.23
Rot. Bonds8

About N-[2-[[1-[(3R)-3-[4-(3-chlorophenyl)piperazin-1-yl]butan-2-yl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[1-[(3R)-3-[4-(3-chlorophenyl)piperazin-1-yl]butan-2-yl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 70496442) has the molecular formula C28H35ClF3N5O2 and a molecular weight of 566.07 g/mol. Its IUPAC name is N-[2-[[1-[(3R)-3-[4-(3-chlorophenyl)piperazin-1-yl]butan-2-yl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1-[(3R)-3-[4-(3-chlorophenyl)piperazin-1-yl]butan-2-yl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID70496442
Molecular FormulaC28H35ClF3N5O2
Molecular Weight566.07 g/mol
Exact Mass565.24
IUPAC NameN-[2-[[1-[(3R)-3-[4-(3-chlorophenyl)piperazin-1-yl]butan-2-yl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCC([C@@H](C)N1CCN(c2cccc(Cl)c2)CC1)N1CCCC1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H35ClF3N5O2/c1-19(35-12-14-36(15-13-35)24-9-4-8-23(29)17-24)20(2)37-11-5-10-25(37)34-26(38)18-33-27(39)21-6-3-7-22(16-21)28(30,31)32/h3-4,6-9,16-17,19-20,25H,5,10-15,18H2,1-2H3,(H,33,39)(H,34,38)/t19-,20?,25?/m1/s1
InChIKeyXADMXFXUCYXDDI-USEFPYCQSA-N
XLogP4.23
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.07
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
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N-[2-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(3R)-3-[4-(3-chlorophenyl)piperazin-1-yl]butan-2-yl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-[(3R)-3-[4-(3-chlorophenyl)piperazin-1-yl]butan-2-yl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 70496442) is N-[2-[[1-[(3R)-3-[4-(3-chlorophenyl)piperazin-1-yl]butan-2-yl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[1-[(3R)-3-[4-(3-chlorophenyl)piperazin-1-yl]butan-2-yl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-[(3R)-3-[4-(3-chlorophenyl)piperazin-1-yl]butan-2-yl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CC([C@@H](C)N1CCN(c2cccc(Cl)c2)CC1)N1CCCC1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[[1-[(3R)-3-[4-(3-chlorophenyl)piperazin-1-yl]butan-2-yl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is XADMXFXUCYXDDI-USEFPYCQSA-N. The full InChI is InChI=1S/C28H35ClF3N5O2/c1-19(35-12-14-36(15-13-35)24-9-4-8-23(29)17-24)20(2)37-11-5-10-25(37)34-26(38)18-33-27(39)21-6-3-7-22(16-21)28(30,31)32/h3-4,6-9,16-17,19-20,25H,5,10-15,18H2,1-2H3,(H,33,39)(H,34,38)/t19-,20?,25?/m1/s1.
What are the key properties of N-[2-[[1-[(3R)-3-[4-(3-chlorophenyl)piperazin-1-yl]butan-2-yl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[1-[(3R)-3-[4-(3-chlorophenyl)piperazin-1-yl]butan-2-yl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 566.07 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[(3R)-3-[4-(3-chlorophenyl)piperazin-1-yl]butan-2-yl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 70496442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).