N-[2-[[(3R)-1-[1-(4-cyclohexylpiperazin-1-yl)propan-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide

C27H42F3N5O2 — CID 163728216

IUPACN-[2-[[(3R)-1-[1-(4-cyclohexylpiperazin-1-yl)propan-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESCC(CN1CCN(C2CCCCC2)CC1)N1CC[C@@H](NC(=O)CNC(=O)C2=CCCC(C(F)(F)F)=C2)C1
InChIInChI=1S/C27H42F3N5O2/c1-20(18-33-12-14-34(15-13-33)24-8-3-2-4-9-24)35-11-10-23(19-35)32-25(36)17-31-26(37)21-6-5-7-22(16-21)27(28,29)30/h6,16,20,23-24H,2-5,7-15,17-19H2,1H3,(H,31,37)(H,32,36)/t20?,23-/m1/s1
InChIKeyKXKQWRNMSFCCGT-GWQXNCQPSA-N
MW525.66 g/mol
LogP2.84
Rot. Bonds8

About N-[2-[[(3R)-1-[1-(4-cyclohexylpiperazin-1-yl)propan-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide

N-[2-[[(3R)-1-[1-(4-cyclohexylpiperazin-1-yl)propan-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 163728216) has the molecular formula C27H42F3N5O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[1-(4-cyclohexylpiperazin-1-yl)propan-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-[2-[[(3R)-1-[1-(4-cyclohexylpiperazin-1-yl)propan-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide
PubChem CID163728216
Molecular FormulaC27H42F3N5O2
Molecular Weight525.66 g/mol
Exact Mass525.33
IUPAC NameN-[2-[[(3R)-1-[1-(4-cyclohexylpiperazin-1-yl)propan-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESCC(CN1CCN(C2CCCCC2)CC1)N1CC[C@@H](NC(=O)CNC(=O)C2=CCCC(C(F)(F)F)=C2)C1
InChIInChI=1S/C27H42F3N5O2/c1-20(18-33-12-14-34(15-13-33)24-8-3-2-4-9-24)35-11-10-23(19-35)32-25(36)17-31-26(37)21-6-5-7-22(16-21)27(28,29)30/h6,16,20,23-24H,2-5,7-15,17-19H2,1H3,(H,31,37)(H,32,36)/t20?,23-/m1/s1
InChIKeyKXKQWRNMSFCCGT-GWQXNCQPSA-N
XLogP2.84
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[[(3R)-1-[1-(4-cyclohexylpiperazin-1-yl)propan-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2,5-dimethylbenzene-4-ide-1-carboxamide;yttrium
CID 59696810
N-[2-[[(3R)-1-[1-[4-(cyclohexa-1,3-diene-1-carbonyl)piperazin-1-yl]propan-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 158659261
(2Z,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[2-(4,4-difluoro-2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-fluorohepta-2,4-dienamide;ethanamine
CID 170628997
(2E,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[1-(4,4-difluoro-2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]hepta-2,4-dienamide;ethanamine;ethane
CID 170629002
2-[4-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]piperidin-1-yl]-N-propylacetamide
CID 39145061
N-[2-(2-methylpiperidin-1-yl)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 47035897
N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 86873796
N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 94175492
N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 94175494
2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(1-propylpiperidin-4-yl)acetamide
CID 133935829
(2E,4E)-2-[(E)-3-amino-2-methylprop-1-enyl]-N-[1-(4,4-difluoro-2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]hepta-2,4-dienamide
CID 170629003

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-[1-(4-cyclohexylpiperazin-1-yl)propan-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-[2-[[(3R)-1-[1-(4-cyclohexylpiperazin-1-yl)propan-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide (CID 163728216) is N-[2-[[(3R)-1-[1-(4-cyclohexylpiperazin-1-yl)propan-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-[2-[[(3R)-1-[1-(4-cyclohexylpiperazin-1-yl)propan-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-[2-[[(3R)-1-[1-(4-cyclohexylpiperazin-1-yl)propan-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide is CC(CN1CCN(C2CCCCC2)CC1)N1CC[C@@H](NC(=O)CNC(=O)C2=CCCC(C(F)(F)F)=C2)C1.
What is the InChIKey of N-[2-[[(3R)-1-[1-(4-cyclohexylpiperazin-1-yl)propan-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is KXKQWRNMSFCCGT-GWQXNCQPSA-N. The full InChI is InChI=1S/C27H42F3N5O2/c1-20(18-33-12-14-34(15-13-33)24-8-3-2-4-9-24)35-11-10-23(19-35)32-25(36)17-31-26(37)21-6-5-7-22(16-21)27(28,29)30/h6,16,20,23-24H,2-5,7-15,17-19H2,1H3,(H,31,37)(H,32,36)/t20?,23-/m1/s1.
What are the key properties of N-[2-[[(3R)-1-[1-(4-cyclohexylpiperazin-1-yl)propan-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?
N-[2-[[(3R)-1-[1-(4-cyclohexylpiperazin-1-yl)propan-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 525.66 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-1-[1-(4-cyclohexylpiperazin-1-yl)propan-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 163728216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).