1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea

C27H35F4N7O — CID 143051625

IUPAC1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea
SMILESCN1NNN=C1c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN(CCCc2ccc(F)cc2)CC(F)(F)F)c1
InChIInChI=1S/C27H35F4N7O/c1-37-25(34-35-36-37)20-8-4-9-23(16-20)32-26(39)33-24-10-3-2-7-21(24)17-38(18-27(29,30)31)15-5-6-19-11-13-22(28)14-12-19/h4,8-9,11-14,16,21,24,35-36H,2-3,5-7,10,15,17-18H2,1H3,(H2,32,33,39)/t21-,24+/m0/s1
InChIKeyFQQITCHXWYCPFJ-XUZZJYLKSA-N
MW549.62 g/mol
LogP4.62
Rot. Bonds10

About 1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea

1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea (PubChem CID 143051625) has the molecular formula C27H35F4N7O and a molecular weight of 549.62 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea
PubChem CID143051625
Molecular FormulaC27H35F4N7O
Molecular Weight549.62 g/mol
Exact Mass549.28
IUPAC Name1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea
SMILESCN1NNN=C1c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN(CCCc2ccc(F)cc2)CC(F)(F)F)c1
InChIInChI=1S/C27H35F4N7O/c1-37-25(34-35-36-37)20-8-4-9-23(16-20)32-26(39)33-24-10-3-2-7-21(24)17-38(18-27(29,30)31)15-5-6-19-11-13-22(28)14-12-19/h4,8-9,11-14,16,21,24,35-36H,2-3,5-7,10,15,17-18H2,1H3,(H2,32,33,39)/t21-,24+/m0/s1
InChIKeyFQQITCHXWYCPFJ-XUZZJYLKSA-N
XLogP4.62
TPSA84.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea (CID 143051625) is 1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea is CN1NNN=C1c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN(CCCc2ccc(F)cc2)CC(F)(F)F)c1.
What is the InChIKey of 1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea?
The InChIKey is FQQITCHXWYCPFJ-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H35F4N7O/c1-37-25(34-35-36-37)20-8-4-9-23(16-20)32-26(39)33-24-10-3-2-7-21(24)17-38(18-27(29,30)31)15-5-6-19-11-13-22(28)14-12-19/h4,8-9,11-14,16,21,24,35-36H,2-3,5-7,10,15,17-18H2,1H3,(H2,32,33,39)/t21-,24+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea?
1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea has a molecular weight of 549.62 g/mol, XLogP of 4.62, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 143051625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).