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

C28H38F3N5O3 — CID 158659261

IUPACN-[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
SMILESCC(CN1CCN(C(=O)C2=CC=CCC2)CC1)N1CC[C@@H](NC(=O)CNC(=O)C2=CC=CC(C(F)(F)F)C2)C1
InChIInChI=1S/C28H38F3N5O3/c1-20(18-34-12-14-35(15-13-34)27(39)21-6-3-2-4-7-21)36-11-10-24(19-36)33-25(37)17-32-26(38)22-8-5-9-23(16-22)28(29,30)31/h2-3,5-6,8-9,20,23-24H,4,7,10-19H2,1H3,(H,32,38)(H,33,37)/t20?,23?,24-/m1/s1
InChIKeyICNVMKBTPDCXPD-VZYOYLOZSA-N
MW549.64 g/mol
LogP2.17
Rot. Bonds8

About 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

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 (PubChem CID 158659261) has the molecular formula C28H38F3N5O3 and a molecular weight of 549.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID158659261
Molecular FormulaC28H38F3N5O3
Molecular Weight549.64 g/mol
Exact Mass549.29
IUPAC NameN-[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
SMILESCC(CN1CCN(C(=O)C2=CC=CCC2)CC1)N1CC[C@@H](NC(=O)CNC(=O)C2=CC=CC(C(F)(F)F)C2)C1
InChIInChI=1S/C28H38F3N5O3/c1-20(18-34-12-14-35(15-13-34)27(39)21-6-3-2-4-7-21)36-11-10-24(19-36)33-25(37)17-32-26(38)22-8-5-9-23(16-22)28(29,30)31/h2-3,5-6,8-9,20,23-24H,4,7,10-19H2,1H3,(H,32,38)(H,33,37)/t20?,23?,24-/m1/s1
InChIKeyICNVMKBTPDCXPD-VZYOYLOZSA-N
XLogP2.17
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.64
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

N-[[1-[2-[3-(dimethylamino)propylamino]acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
CID 130215982
(5R)-N-[[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 130216094
N-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 130216442
N-[[1-[2-(pentylamino)acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 130216577
2-[[(2S,3R)-5,5-difluoro-3-methylpiperidin-2-yl]methyl]-3a,4-dihydroisoindole-1,3-dione
CID 141738647
1-[3-methyl-2-[(5-methylcyclohepta-1,3,6-triene-1-carbonyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)piperidine-2-carboxamide
CID 143254234
cyclobutyl(pyrrolidin-1-yl)methanone;4-[methyl(prop-2-enyl)amino]piperidine-1-carbaldehyde;N-[[1-methyl-5-(trifluoromethyl)-2H-pyridin-2-yl]methyl]formamide
CID 143836396
2-[3-Fluoro-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanamide
CID 156283771
2-[3-fluoro-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2-oxo-1-pyridinyl]-4-methylpentanamide
CID 156286420
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
4-Methyl-2-[2-oxo-5-(2-piperidin-1-ylethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanamide
CID 167131145
5-[4-[4-amino-2-(difluoromethyl)butyl]piperazin-1-yl]-N-methyl-N-(1-methyl-2,6-dioxopiperidin-3-yl)cyclohexa-1,3-diene-1-carboxamide
CID 169634205

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CN1CCN(C(=O)C2=CC=CCC2)CC1)N1CC[C@@H](NC(=O)CNC(=O)C2=CC=CC(C(F)(F)F)C2)C1.
What is the InChIKey of 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?
The InChIKey is ICNVMKBTPDCXPD-VZYOYLOZSA-N. The full InChI is InChI=1S/C28H38F3N5O3/c1-20(18-34-12-14-35(15-13-34)27(39)21-6-3-2-4-7-21)36-11-10-24(19-36)33-25(37)17-32-26(38)22-8-5-9-23(16-22)28(29,30)31/h2-3,5-6,8-9,20,23-24H,4,7,10-19H2,1H3,(H,32,38)(H,33,37)/t20?,23?,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 549.64 g/mol, XLogP of 2.17, 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-(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 is sourced from PubChem (CID 158659261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).