(3S)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one

C20H18F3N3O3 — CID 8025173

IUPAC(3S)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
SMILESO=C1O[C@H](C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)Cc2ccccc21
InChIInChI=1S/C20H18F3N3O3/c21-20(22,23)14-5-6-17(24-12-14)25-7-9-26(10-8-25)18(27)16-11-13-3-1-2-4-15(13)19(28)29-16/h1-6,12,16H,7-11H2/t16-/m0/s1
InChIKeyIQPKYMJCRSIZFI-INIZCTEOSA-N
MW405.38 g/mol
LogP2.53
Rot. Bonds2

About (3S)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one

(3S)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one (PubChem CID 8025173) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is (3S)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
PubChem CID8025173
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name(3S)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
SMILESO=C1O[C@H](C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)Cc2ccccc21
InChIInChI=1S/C20H18F3N3O3/c21-20(22,23)14-5-6-17(24-12-14)25-7-9-26(10-8-25)18(27)16-11-13-3-1-2-4-15(13)19(28)29-16/h1-6,12,16H,7-11H2/t16-/m0/s1
InChIKeyIQPKYMJCRSIZFI-INIZCTEOSA-N
XLogP2.53
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one (CID 8025173) is (3S)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one is O=C1O[C@H](C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)Cc2ccccc21.
What is the InChIKey of (3S)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The InChIKey is IQPKYMJCRSIZFI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c21-20(22,23)14-5-6-17(24-12-14)25-7-9-26(10-8-25)18(27)16-11-13-3-1-2-4-15(13)19(28)29-16/h1-6,12,16H,7-11H2/t16-/m0/s1.
What are the key properties of (3S)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
(3S)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one has a molecular weight of 405.38 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 8025173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).