4-[3-[6-[(3S)-3,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile

C31H28F3N5O2 — CID 118407534

IUPAC4-[3-[6-[(3S)-3,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(-c2ccc(N3CC(C)N(C(=O)CC(F)(F)F)[C@@H](C)C3)nc2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C31H28F3N5O2/c1-19-17-38(18-20(2)39(19)28(40)13-31(32,33)34)27-12-11-23(15-36-27)26-16-37-29-24(5-4-6-25(29)30(26)41-3)22-9-7-21(14-35)8-10-22/h4-12,15-16,19-20H,13,17-18H2,1-3H3/t19-,20?/m0/s1
InChIKeyHLGUFBVGQKMRPG-XJDOXCRVSA-N
MW559.59 g/mol
LogP6.22
Rot. Bonds5

About 4-[3-[6-[(3S)-3,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile

4-[3-[6-[(3S)-3,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile (PubChem CID 118407534) has the molecular formula C31H28F3N5O2 and a molecular weight of 559.59 g/mol. Its IUPAC name is 4-[3-[6-[(3S)-3,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[6-[(3S)-3,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile
PubChem CID118407534
Molecular FormulaC31H28F3N5O2
Molecular Weight559.59 g/mol
Exact Mass559.22
IUPAC Name4-[3-[6-[(3S)-3,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(-c2ccc(N3CC(C)N(C(=O)CC(F)(F)F)[C@@H](C)C3)nc2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C31H28F3N5O2/c1-19-17-38(18-20(2)39(19)28(40)13-31(32,33)34)27-12-11-23(15-36-27)26-16-37-29-24(5-4-6-25(29)30(26)41-3)22-9-7-21(14-35)8-10-22/h4-12,15-16,19-20H,13,17-18H2,1-3H3/t19-,20?/m0/s1
InChIKeyHLGUFBVGQKMRPG-XJDOXCRVSA-N
XLogP6.22
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-[(3S)-3,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile?
The IUPAC name of 4-[3-[6-[(3S)-3,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile (CID 118407534) is 4-[3-[6-[(3S)-3,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[3-[6-[(3S)-3,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[3-[6-[(3S)-3,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile is COc1c(-c2ccc(N3CC(C)N(C(=O)CC(F)(F)F)[C@@H](C)C3)nc2)cnc2c(-c3ccc(C#N)cc3)cccc12.
What is the InChIKey of 4-[3-[6-[(3S)-3,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile?
The InChIKey is HLGUFBVGQKMRPG-XJDOXCRVSA-N. The full InChI is InChI=1S/C31H28F3N5O2/c1-19-17-38(18-20(2)39(19)28(40)13-31(32,33)34)27-12-11-23(15-36-27)26-16-37-29-24(5-4-6-25(29)30(26)41-3)22-9-7-21(14-35)8-10-22/h4-12,15-16,19-20H,13,17-18H2,1-3H3/t19-,20?/m0/s1.
What are the key properties of 4-[3-[6-[(3S)-3,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile?
4-[3-[6-[(3S)-3,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile has a molecular weight of 559.59 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-[(3S)-3,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile is sourced from PubChem (CID 118407534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).