N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide

C33H39F6N5O2 — CID 57173082

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide
SMILESCC(c1c[nH]c2ccccc12)C(NC(=O)CN1CCC(N2CCCCC2)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H39F6N5O2/c1-21(27-19-40-28-8-4-3-7-26(27)28)30(42-29(45)20-43-13-9-25(10-14-43)44-11-5-2-6-12-44)31(46)41-18-22-15-23(32(34,35)36)17-24(16-22)33(37,38)39/h3-4,7-8,15-17,19,21,25,30,40H,2,5-6,9-14,18,20H2,1H3,(H,41,46)(H,42,45)
InChIKeyPNSQUWGELHSCEQ-UHFFFAOYSA-N
MW651.70 g/mol
LogP6.06
Rot. Bonds9

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide (PubChem CID 57173082) has the molecular formula C33H39F6N5O2 and a molecular weight of 651.70 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide
PubChem CID57173082
Molecular FormulaC33H39F6N5O2
Molecular Weight651.70 g/mol
Exact Mass651.30
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide
SMILESCC(c1c[nH]c2ccccc12)C(NC(=O)CN1CCC(N2CCCCC2)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H39F6N5O2/c1-21(27-19-40-28-8-4-3-7-26(27)28)30(42-29(45)20-43-13-9-25(10-14-43)44-11-5-2-6-12-44)31(46)41-18-22-15-23(32(34,35)36)17-24(16-22)33(37,38)39/h3-4,7-8,15-17,19,21,25,30,40H,2,5-6,9-14,18,20H2,1H3,(H,41,46)(H,42,45)
InChIKeyPNSQUWGELHSCEQ-UHFFFAOYSA-N
XLogP6.06
TPSA80.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.70
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide
CID 57116362
2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-dimethylphenyl)methyl]-3-(1H-indol-3-yl)butanamide
CID 57214245
2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(2-ethylphenyl)methyl]-3-(1H-indol-3-yl)butanamide
CID 57008394
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(3-pyridin-3-ylpropanoylamino)butanamide
CID 57003829
N-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propanamide
CID 67700597
2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethylphenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 19417974
3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]-N-[(3,4,5-trichlorophenyl)methyl]propanamide
CID 19074829
N-[(2R)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-3-(2-methoxyphenyl)propanamide;dihydrochloride
CID 70198634
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
CID 58723748
oxalic acid;2-(4-piperidin-1-ylpiperidin-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 171668861
N-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-piperidin-1-ylpropanamide
CID 15238192
4-cyclobutyl-N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 58723544

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide (CID 57173082) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide is CC(c1c[nH]c2ccccc12)C(NC(=O)CN1CCC(N2CCCCC2)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide?
The InChIKey is PNSQUWGELHSCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F6N5O2/c1-21(27-19-40-28-8-4-3-7-26(27)28)30(42-29(45)20-43-13-9-25(10-14-43)44-11-5-2-6-12-44)31(46)41-18-22-15-23(32(34,35)36)17-24(16-22)33(37,38)39/h3-4,7-8,15-17,19,21,25,30,40H,2,5-6,9-14,18,20H2,1H3,(H,41,46)(H,42,45).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide has a molecular weight of 651.70 g/mol, XLogP of 6.06, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide is sourced from PubChem (CID 57173082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).