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

C29H31F6N3O2 — CID 10008129

IUPACN-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-pyrrolidin-1-ylbutanamide
SMILESO=C(CCCN1CCCC1)N[C@@H](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)9-10-26(39)25(16-20-18-36-24-7-2-1-6-23(20)24)37-27(40)8-5-13-38-11-3-4-12-38/h1-2,6-7,14-15,17-18,25,36H,3-5,8-13,16H2,(H,37,40)/t25-/m0/s1
InChIKeyIJFWWOVMXWFJDI-VWLOTQADSA-N
MW567.57 g/mol
LogP6.31
Rot. Bonds11

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

N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-pyrrolidin-1-ylbutanamide (PubChem CID 10008129) has the molecular formula C29H31F6N3O2 and a molecular weight of 567.57 g/mol. Its IUPAC name is N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-pyrrolidin-1-ylbutanamide.

Molecular Properties

Compound NameN-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-pyrrolidin-1-ylbutanamide
PubChem CID10008129
Molecular FormulaC29H31F6N3O2
Molecular Weight567.57 g/mol
Exact Mass567.23
IUPAC NameN-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-pyrrolidin-1-ylbutanamide
SMILESO=C(CCCN1CCCC1)N[C@@H](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)9-10-26(39)25(16-20-18-36-24-7-2-1-6-23(20)24)37-27(40)8-5-13-38-11-3-4-12-38/h1-2,6-7,14-15,17-18,25,36H,3-5,8-13,16H2,(H,37,40)/t25-/m0/s1
InChIKeyIJFWWOVMXWFJDI-VWLOTQADSA-N
XLogP6.31
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
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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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-pyrrolidin-1-ylbutanamide?
The IUPAC name of N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-pyrrolidin-1-ylbutanamide (CID 10008129) is N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-pyrrolidin-1-ylbutanamide.
What is the SMILES notation for N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-pyrrolidin-1-ylbutanamide?
The canonical SMILES for N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-pyrrolidin-1-ylbutanamide is O=C(CCCN1CCCC1)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-pyrrolidin-1-ylbutanamide?
The InChIKey is IJFWWOVMXWFJDI-VWLOTQADSA-N. The full InChI is InChI=1S/C29H31F6N3O2/c30-28(31,32)21-14-19(15-22(17-21)29(33,34)35)9-10-26(39)25(16-20-18-36-24-7-2-1-6-23(20)24)37-27(40)8-5-13-38-11-3-4-12-38/h1-2,6-7,14-15,17-18,25,36H,3-5,8-13,16H2,(H,37,40)/t25-/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-pyrrolidin-1-ylbutanamide?
N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-pyrrolidin-1-ylbutanamide has a molecular weight of 567.57 g/mol, XLogP of 6.31, 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-pyrrolidin-1-ylbutanamide is sourced from PubChem (CID 10008129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).