1-[6-[bis(2-methylpropyl)amino]-2-fluoro-3-[2-(2H-tetrazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-3-(4-methylphenyl)urea

C29H36FN7O — CID 163604483

IUPAC1-[6-[bis(2-methylpropyl)amino]-2-fluoro-3-[2-(2H-tetrazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NC2=C(F)C(c3ccccc3-c3nn[nH]n3)=CCC2N(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C29H36FN7O/c1-18(2)16-37(17-19(3)4)25-15-14-23(22-8-6-7-9-24(22)28-33-35-36-34-28)26(30)27(25)32-29(38)31-21-12-10-20(5)11-13-21/h6-14,18-19,25H,15-17H2,1-5H3,(H2,31,32,38)(H,33,34,35,36)
InChIKeyHAOLUHDAJMLHNR-UHFFFAOYSA-N
MW517.65 g/mol
LogP5.95
Rot. Bonds9

About 1-[6-[bis(2-methylpropyl)amino]-2-fluoro-3-[2-(2H-tetrazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-3-(4-methylphenyl)urea

1-[6-[bis(2-methylpropyl)amino]-2-fluoro-3-[2-(2H-tetrazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-3-(4-methylphenyl)urea (PubChem CID 163604483) has the molecular formula C29H36FN7O and a molecular weight of 517.65 g/mol. Its IUPAC name is 1-[6-[bis(2-methylpropyl)amino]-2-fluoro-3-[2-(2H-tetrazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[6-[bis(2-methylpropyl)amino]-2-fluoro-3-[2-(2H-tetrazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-3-(4-methylphenyl)urea
PubChem CID163604483
Molecular FormulaC29H36FN7O
Molecular Weight517.65 g/mol
Exact Mass517.30
IUPAC Name1-[6-[bis(2-methylpropyl)amino]-2-fluoro-3-[2-(2H-tetrazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NC2=C(F)C(c3ccccc3-c3nn[nH]n3)=CCC2N(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C29H36FN7O/c1-18(2)16-37(17-19(3)4)25-15-14-23(22-8-6-7-9-24(22)28-33-35-36-34-28)26(30)27(25)32-29(38)31-21-12-10-20(5)11-13-21/h6-14,18-19,25H,15-17H2,1-5H3,(H2,31,32,38)(H,33,34,35,36)
InChIKeyHAOLUHDAJMLHNR-UHFFFAOYSA-N
XLogP5.95
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[bis(2-methylpropyl)amino]-2-fluoro-3-[2-(2H-tetrazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[6-[bis(2-methylpropyl)amino]-2-fluoro-3-[2-(2H-tetrazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-3-(4-methylphenyl)urea (CID 163604483) is 1-[6-[bis(2-methylpropyl)amino]-2-fluoro-3-[2-(2H-tetrazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[6-[bis(2-methylpropyl)amino]-2-fluoro-3-[2-(2H-tetrazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[6-[bis(2-methylpropyl)amino]-2-fluoro-3-[2-(2H-tetrazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NC2=C(F)C(c3ccccc3-c3nn[nH]n3)=CCC2N(CC(C)C)CC(C)C)cc1.
What is the InChIKey of 1-[6-[bis(2-methylpropyl)amino]-2-fluoro-3-[2-(2H-tetrazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-3-(4-methylphenyl)urea?
The InChIKey is HAOLUHDAJMLHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN7O/c1-18(2)16-37(17-19(3)4)25-15-14-23(22-8-6-7-9-24(22)28-33-35-36-34-28)26(30)27(25)32-29(38)31-21-12-10-20(5)11-13-21/h6-14,18-19,25H,15-17H2,1-5H3,(H2,31,32,38)(H,33,34,35,36).
What are the key properties of 1-[6-[bis(2-methylpropyl)amino]-2-fluoro-3-[2-(2H-tetrazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-3-(4-methylphenyl)urea?
1-[6-[bis(2-methylpropyl)amino]-2-fluoro-3-[2-(2H-tetrazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-3-(4-methylphenyl)urea has a molecular weight of 517.65 g/mol, XLogP of 5.95, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[bis(2-methylpropyl)amino]-2-fluoro-3-[2-(2H-tetrazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 163604483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).