N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-(dimethylamino)butanamide

C27H29F6N3O2 — CID 10347274

IUPACN-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-(dimethylamino)butanamide
SMILESCN(C)CCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H29F6N3O2/c1-36(2)11-5-8-25(38)35-23(14-18-16-34-22-7-4-3-6-21(18)22)24(37)10-9-17-12-19(26(28,29)30)15-20(13-17)27(31,32)33/h3-4,6-7,12-13,15-16,23,34H,5,8-11,14H2,1-2H3,(H,35,38)/t23-/m0/s1
InChIKeyMUDKXWPCSGTKHJ-QHCPKHFHSA-N
MW541.54 g/mol
LogP5.78
Rot. Bonds11

About N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-(dimethylamino)butanamide

N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-(dimethylamino)butanamide (PubChem CID 10347274) has the molecular formula C27H29F6N3O2 and a molecular weight of 541.54 g/mol. Its IUPAC name is N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-(dimethylamino)butanamide.

Molecular Properties

Compound NameN-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-(dimethylamino)butanamide
PubChem CID10347274
Molecular FormulaC27H29F6N3O2
Molecular Weight541.54 g/mol
Exact Mass541.22
IUPAC NameN-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-(dimethylamino)butanamide
SMILESCN(C)CCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H29F6N3O2/c1-36(2)11-5-8-25(38)35-23(14-18-16-34-22-7-4-3-6-21(18)22)24(37)10-9-17-12-19(26(28,29)30)15-20(13-17)27(31,32)33/h3-4,6-7,12-13,15-16,23,34H,5,8-11,14H2,1-2H3,(H,35,38)/t23-/m0/s1
InChIKeyMUDKXWPCSGTKHJ-QHCPKHFHSA-N
XLogP5.78
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.54
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-piperidin-1-ylpropanamide
CID 15238192
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-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 42706077
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide
CID 135165358
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
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996
sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
CID 175251451
2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid
CID 6917052

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-(dimethylamino)butanamide?
The IUPAC name of N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-(dimethylamino)butanamide (CID 10347274) is N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-(dimethylamino)butanamide.
What is the SMILES notation for N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-(dimethylamino)butanamide?
The canonical SMILES for N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-(dimethylamino)butanamide is CN(C)CCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-(dimethylamino)butanamide?
The InChIKey is MUDKXWPCSGTKHJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29F6N3O2/c1-36(2)11-5-8-25(38)35-23(14-18-16-34-22-7-4-3-6-21(18)22)24(37)10-9-17-12-19(26(28,29)30)15-20(13-17)27(31,32)33/h3-4,6-7,12-13,15-16,23,34H,5,8-11,14H2,1-2H3,(H,35,38)/t23-/m0/s1.
What are the key properties of N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-(dimethylamino)butanamide?
N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-(dimethylamino)butanamide has a molecular weight of 541.54 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 10347274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).