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

C29H31F6N3O2 — CID 10076669

IUPACN-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-piperidin-1-ylpropanamide
SMILESO=C(CCN1CCCCC1)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)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)/t25-/m0/s1
InChIKeyLJZXJLKOOIOLLK-VWLOTQADSA-N
MW567.57 g/mol
LogP6.31
Rot. Bonds10

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

N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-piperidin-1-ylpropanamide (PubChem CID 10076669) 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]-3-piperidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-piperidin-1-ylpropanamide
PubChem CID10076669
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]-3-piperidin-1-ylpropanamide
SMILESO=C(CCN1CCCCC1)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)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)/t25-/m0/s1
InChIKeyLJZXJLKOOIOLLK-VWLOTQADSA-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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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]-3-piperidin-1-ylpropanamide?
The IUPAC name of N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-piperidin-1-ylpropanamide (CID 10076669) is N-[(2S)-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-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-piperidin-1-ylpropanamide?
The canonical SMILES for N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-piperidin-1-ylpropanamide is O=C(CCN1CCCCC1)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]-3-piperidin-1-ylpropanamide?
The InChIKey is LJZXJLKOOIOLLK-VWLOTQADSA-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)/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]-3-piperidin-1-ylpropanamide?
N-[(2S)-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-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 10076669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).