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HDPRMTCDGVNPSD-UHFFFAOYSA-N

C21H22ClF3N4O3 — CID 135383821

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

IUPAC1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazole-3-carboxylic acid
SMILESCc1cn(C(=O)N2CCC3(CC2)CN(Cc2cc(Cl)ccc2C(F)(F)F)C3)nc1C(=O)O
InChIInChI=1S/C21H22ClF3N4O3/c1-13-9-29(26-17(13)18(30)31)19(32)28-6-4-20(5-7-28)11-27(12-20)10-14-8-15(22)2-3-16(14)21(23,24)25/h2-3,8-9H,4-7,10-12H2,1H3,(H,30,31)
InChIKeyHDPRMTCDGVNPSD-UHFFFAOYSA-N
MW470.88 g/mol
LogP4.13
Rot. Bonds3

About HDPRMTCDGVNPSD-UHFFFAOYSA-N

HDPRMTCDGVNPSD-UHFFFAOYSA-N (PubChem CID 135383821) has the molecular formula C21H22ClF3N4O3 and a molecular weight of 470.88 g/mol. Its IUPAC name is 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound NameHDPRMTCDGVNPSD-UHFFFAOYSA-N
PubChem CID135383821
Molecular FormulaC21H22ClF3N4O3
Molecular Weight470.88 g/mol
Exact Mass470.13
IUPAC Name1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazole-3-carboxylic acid
SMILESCc1cn(C(=O)N2CCC3(CC2)CN(Cc2cc(Cl)ccc2C(F)(F)F)C3)nc1C(=O)O
InChIInChI=1S/C21H22ClF3N4O3/c1-13-9-29(26-17(13)18(30)31)19(32)28-6-4-20(5-7-28)11-27(12-20)10-14-8-15(22)2-3-16(14)21(23,24)25/h2-3,8-9H,4-7,10-12H2,1H3,(H,30,31)
InChIKeyHDPRMTCDGVNPSD-UHFFFAOYSA-N
XLogP4.13
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.88
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of HDPRMTCDGVNPSD-UHFFFAOYSA-N?
The IUPAC name of HDPRMTCDGVNPSD-UHFFFAOYSA-N (CID 135383821) is 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for HDPRMTCDGVNPSD-UHFFFAOYSA-N?
The canonical SMILES for HDPRMTCDGVNPSD-UHFFFAOYSA-N is Cc1cn(C(=O)N2CCC3(CC2)CN(Cc2cc(Cl)ccc2C(F)(F)F)C3)nc1C(=O)O.
What is the InChIKey of HDPRMTCDGVNPSD-UHFFFAOYSA-N?
The InChIKey is HDPRMTCDGVNPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O3/c1-13-9-29(26-17(13)18(30)31)19(32)28-6-4-20(5-7-28)11-27(12-20)10-14-8-15(22)2-3-16(14)21(23,24)25/h2-3,8-9H,4-7,10-12H2,1H3,(H,30,31).
What are the key properties of HDPRMTCDGVNPSD-UHFFFAOYSA-N?
HDPRMTCDGVNPSD-UHFFFAOYSA-N has a molecular weight of 470.88 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for HDPRMTCDGVNPSD-UHFFFAOYSA-N is sourced from PubChem (CID 135383821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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