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MUBCDPLOEPOLGQ-HGDBAGAISA-N

C25H32ClF3N4O4 — CID 118392548

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[4-[[(2R)-2-(3-chloro-2-pyridinyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCC(C)(C)CN(C[C@@H](O)c1ncccc1Cl)C(=O)c1cnn(C2CCC(C)(C(=O)O)CC2)c1C(F)(F)F
InChIInChI=1S/C25H32ClF3N4O4/c1-23(2,3)14-32(13-18(34)19-17(26)6-5-11-30-19)21(35)16-12-31-33(20(16)25(27,28)29)15-7-9-24(4,10-8-15)22(36)37/h5-6,11-12,15,18,34H,7-10,13-14H2,1-4H3,(H,36,37)/t15?,18-,24?/m1/s1
InChIKeyMUBCDPLOEPOLGQ-FOJWHLSFSA-N
MW545.00 g/mol
LogP5.38
Rot. Bonds7

About MUBCDPLOEPOLGQ-HGDBAGAISA-N

MUBCDPLOEPOLGQ-HGDBAGAISA-N (PubChem CID 118392548) has the molecular formula C25H32ClF3N4O4 and a molecular weight of 545.00 g/mol. Its IUPAC name is 4-[4-[[(2R)-2-(3-chloro-2-pyridinyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound NameMUBCDPLOEPOLGQ-HGDBAGAISA-N
PubChem CID118392548
Molecular FormulaC25H32ClF3N4O4
Molecular Weight545.00 g/mol
Exact Mass544.21
IUPAC Name4-[4-[[(2R)-2-(3-chloro-2-pyridinyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCC(C)(C)CN(C[C@@H](O)c1ncccc1Cl)C(=O)c1cnn(C2CCC(C)(C(=O)O)CC2)c1C(F)(F)F
InChIInChI=1S/C25H32ClF3N4O4/c1-23(2,3)14-32(13-18(34)19-17(26)6-5-11-30-19)21(35)16-12-31-33(20(16)25(27,28)29)15-7-9-24(4,10-8-15)22(36)37/h5-6,11-12,15,18,34H,7-10,13-14H2,1-4H3,(H,36,37)/t15?,18-,24?/m1/s1
InChIKeyMUBCDPLOEPOLGQ-FOJWHLSFSA-N
XLogP5.38
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.00
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of MUBCDPLOEPOLGQ-HGDBAGAISA-N?
The IUPAC name of MUBCDPLOEPOLGQ-HGDBAGAISA-N (CID 118392548) is 4-[4-[[(2R)-2-(3-chloro-2-pyridinyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for MUBCDPLOEPOLGQ-HGDBAGAISA-N?
The canonical SMILES for MUBCDPLOEPOLGQ-HGDBAGAISA-N is CC(C)(C)CN(C[C@@H](O)c1ncccc1Cl)C(=O)c1cnn(C2CCC(C)(C(=O)O)CC2)c1C(F)(F)F.
What is the InChIKey of MUBCDPLOEPOLGQ-HGDBAGAISA-N?
The InChIKey is MUBCDPLOEPOLGQ-FOJWHLSFSA-N. The full InChI is InChI=1S/C25H32ClF3N4O4/c1-23(2,3)14-32(13-18(34)19-17(26)6-5-11-30-19)21(35)16-12-31-33(20(16)25(27,28)29)15-7-9-24(4,10-8-15)22(36)37/h5-6,11-12,15,18,34H,7-10,13-14H2,1-4H3,(H,36,37)/t15?,18-,24?/m1/s1.
What are the key properties of MUBCDPLOEPOLGQ-HGDBAGAISA-N?
MUBCDPLOEPOLGQ-HGDBAGAISA-N has a molecular weight of 545.00 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for MUBCDPLOEPOLGQ-HGDBAGAISA-N is sourced from PubChem (CID 118392548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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