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

C27H38FN7O — CID 143051718

IUPAC1-[(1R,2S)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea
SMILESCN1NNN=C1c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CNCC(C)(C)Cc2ccc(F)cc2)c1
InChIInChI=1S/C27H38FN7O/c1-27(2,16-19-11-13-22(28)14-12-19)18-29-17-21-7-4-5-10-24(21)31-26(36)30-23-9-6-8-20(15-23)25-32-33-34-35(25)3/h6,8-9,11-15,21,24,29,33-34H,4-5,7,10,16-18H2,1-3H3,(H2,30,31,36)/t21-,24+/m0/s1
InChIKeyDDKOOXPWYIVIMG-XUZZJYLKSA-N
MW495.65 g/mol
LogP3.98
Rot. Bonds9

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

1-[(1R,2S)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea (PubChem CID 143051718) has the molecular formula C27H38FN7O and a molecular weight of 495.65 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea
PubChem CID143051718
Molecular FormulaC27H38FN7O
Molecular Weight495.65 g/mol
Exact Mass495.31
IUPAC Name1-[(1R,2S)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea
SMILESCN1NNN=C1c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CNCC(C)(C)Cc2ccc(F)cc2)c1
InChIInChI=1S/C27H38FN7O/c1-27(2,16-19-11-13-22(28)14-12-19)18-29-17-21-7-4-5-10-24(21)31-26(36)30-23-9-6-8-20(15-23)25-32-33-34-35(25)3/h6,8-9,11-15,21,24,29,33-34H,4-5,7,10,16-18H2,1-3H3,(H2,30,31,36)/t21-,24+/m0/s1
InChIKeyDDKOOXPWYIVIMG-XUZZJYLKSA-N
XLogP3.98
TPSA92.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,2S)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]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)-2,2-dimethylpropyl]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)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea (CID 143051718) is 1-[(1R,2S)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]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)-2,2-dimethylpropyl]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)-2,2-dimethylpropyl]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]2CNCC(C)(C)Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-[(1R,2S)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea?
The InChIKey is DDKOOXPWYIVIMG-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H38FN7O/c1-27(2,16-19-11-13-22(28)14-12-19)18-29-17-21-7-4-5-10-24(21)31-26(36)30-23-9-6-8-20(15-23)25-32-33-34-35(25)3/h6,8-9,11-15,21,24,29,33-34H,4-5,7,10,16-18H2,1-3H3,(H2,30,31,36)/t21-,24+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea?
1-[(1R,2S)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea has a molecular weight of 495.65 g/mol, XLogP of 3.98, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]cyclohexyl]-3-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 143051718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).