N-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-piperidin-1-ylpropanamide

C29H31F6N3O2 — CID 15238192

IUPACN-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-piperidin-1-ylpropanamide
SMILESO=C(CCN1CCCCC1)NC(Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H31F6N3O2/c30-28(31,32)21-14-19(15-22(17-21)29(33,34)35)8-9-26(39)25(16-20-18-36-24-7-3-2-6-23(20)24)37-27(40)10-13-38-11-4-1-5-12-38/h2-3,6-7,14-15,17-18,25,36H,1,4-5,8-13,16H2,(H,37,40)
InChIKeyLJZXJLKOOIOLLK-UHFFFAOYSA-N
MW567.57 g/mol
LogP6.31
Rot. Bonds10

About N-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-piperidin-1-ylpropanamide

N-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-piperidin-1-ylpropanamide (PubChem CID 15238192) has the molecular formula C29H31F6N3O2 and a molecular weight of 567.57 g/mol. Its IUPAC name is N-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-piperidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-piperidin-1-ylpropanamide
PubChem CID15238192
Molecular FormulaC29H31F6N3O2
Molecular Weight567.57 g/mol
Exact Mass567.23
IUPAC NameN-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-piperidin-1-ylpropanamide
SMILESO=C(CCN1CCCCC1)NC(Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H31F6N3O2/c30-28(31,32)21-14-19(15-22(17-21)29(33,34)35)8-9-26(39)25(16-20-18-36-24-7-3-2-6-23(20)24)37-27(40)10-13-38-11-4-1-5-12-38/h2-3,6-7,14-15,17-18,25,36H,1,4-5,8-13,16H2,(H,37,40)
InChIKeyLJZXJLKOOIOLLK-UHFFFAOYSA-N
XLogP6.31
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.57
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-(dimethylamino)butanamide
CID 10347274
2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]carbamoyl]benzoic acid
CID 22905854
1-(4-benzylpiperidin-1-yl)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]urea
CID 57276603
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide
CID 19003159
(2S)-3-(1H-indol-3-yl)-2-(3-phenylpropanoylamino)-N-propan-2-ylpropanamide
CID 110286296
methyl (2R)-3-(1H-indol-3-yl)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]propanoate
CID 55941161
3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 16771664
3-(1H-indol-3-yl)-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119201447
N-[3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-phenylsulfanylacetamide
CID 42698658
3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 26393
(2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 41119859
N-[3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-methylpropanamide
CID 42698643

Frequently Asked Questions

What is the IUPAC name of N-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-piperidin-1-ylpropanamide?
The IUPAC name of N-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-piperidin-1-ylpropanamide (CID 15238192) is N-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-piperidin-1-ylpropanamide.
What is the SMILES notation for N-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-piperidin-1-ylpropanamide?
The canonical SMILES for N-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-piperidin-1-ylpropanamide is O=C(CCN1CCCCC1)NC(Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-piperidin-1-ylpropanamide?
The InChIKey is LJZXJLKOOIOLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6N3O2/c30-28(31,32)21-14-19(15-22(17-21)29(33,34)35)8-9-26(39)25(16-20-18-36-24-7-3-2-6-23(20)24)37-27(40)10-13-38-11-4-1-5-12-38/h2-3,6-7,14-15,17-18,25,36H,1,4-5,8-13,16H2,(H,37,40).
What are the key properties of N-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-piperidin-1-ylpropanamide?
N-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-piperidin-1-ylpropanamide has a molecular weight of 567.57 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 15238192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).