2-[6-chloro-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]propanamide

C22H21ClF3N5O2 — CID 90814065

IUPAC2-[6-chloro-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]propanamide
SMILESCC(C(N)=O)n1cc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C22H21ClF3N5O2/c1-13(20(27)32)31-12-17(16-4-3-15(23)10-18(16)31)21(33)30-8-6-29(7-9-30)19-5-2-14(11-28-19)22(24,25)26/h2-5,10-13H,6-9H2,1H3,(H2,27,32)
InChIKeyUYDZKKNSBHUHQN-UHFFFAOYSA-N
MW479.89 g/mol
LogP3.72
Rot. Bonds4

About 2-[6-chloro-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]propanamide

2-[6-chloro-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]propanamide (PubChem CID 90814065) has the molecular formula C22H21ClF3N5O2 and a molecular weight of 479.89 g/mol. Its IUPAC name is 2-[6-chloro-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]propanamide.

Molecular Properties

Compound Name2-[6-chloro-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]propanamide
PubChem CID90814065
Molecular FormulaC22H21ClF3N5O2
Molecular Weight479.89 g/mol
Exact Mass479.13
IUPAC Name2-[6-chloro-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]propanamide
SMILESCC(C(N)=O)n1cc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C22H21ClF3N5O2/c1-13(20(27)32)31-12-17(16-4-3-15(23)10-18(16)31)21(33)30-8-6-29(7-9-30)19-5-2-14(11-28-19)22(24,25)26/h2-5,10-13H,6-9H2,1H3,(H2,27,32)
InChIKeyUYDZKKNSBHUHQN-UHFFFAOYSA-N
XLogP3.72
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.89
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]propanamide?
The IUPAC name of 2-[6-chloro-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]propanamide (CID 90814065) is 2-[6-chloro-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]propanamide.
What is the SMILES notation for 2-[6-chloro-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]propanamide?
The canonical SMILES for 2-[6-chloro-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]propanamide is CC(C(N)=O)n1cc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 2-[6-chloro-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]propanamide?
The InChIKey is UYDZKKNSBHUHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O2/c1-13(20(27)32)31-12-17(16-4-3-15(23)10-18(16)31)21(33)30-8-6-29(7-9-30)19-5-2-14(11-28-19)22(24,25)26/h2-5,10-13H,6-9H2,1H3,(H2,27,32).
What are the key properties of 2-[6-chloro-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]propanamide?
2-[6-chloro-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]propanamide has a molecular weight of 479.89 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]propanamide is sourced from PubChem (CID 90814065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).