1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[5-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]urea

C31H29F3N4O2 — CID 137423023

IUPAC1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[5-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]urea
SMILESCc1cc(NC(=O)N[C@@H]2c3ccccc3C(C)(C)C[C@H]2O)c(-c2ccccc2)nc1-c1cncc(C(F)(F)F)c1
InChIInChI=1S/C31H29F3N4O2/c1-18-13-24(36-29(40)38-28-22-11-7-8-12-23(22)30(2,3)15-25(28)39)27(19-9-5-4-6-10-19)37-26(18)20-14-21(17-35-16-20)31(32,33)34/h4-14,16-17,25,28,39H,15H2,1-3H3,(H2,36,38,40)/t25-,28-/m1/s1
InChIKeyNGBLZLALCGBOFC-LEAFIULHSA-N
MW546.59 g/mol
LogP7.04
Rot. Bonds4

About 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[5-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]urea

1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[5-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]urea (PubChem CID 137423023) has the molecular formula C31H29F3N4O2 and a molecular weight of 546.59 g/mol. Its IUPAC name is 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[5-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[5-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]urea
PubChem CID137423023
Molecular FormulaC31H29F3N4O2
Molecular Weight546.59 g/mol
Exact Mass546.22
IUPAC Name1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[5-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]urea
SMILESCc1cc(NC(=O)N[C@@H]2c3ccccc3C(C)(C)C[C@H]2O)c(-c2ccccc2)nc1-c1cncc(C(F)(F)F)c1
InChIInChI=1S/C31H29F3N4O2/c1-18-13-24(36-29(40)38-28-22-11-7-8-12-23(22)30(2,3)15-25(28)39)27(19-9-5-4-6-10-19)37-26(18)20-14-21(17-35-16-20)31(32,33)34/h4-14,16-17,25,28,39H,15H2,1-3H3,(H2,36,38,40)/t25-,28-/m1/s1
InChIKeyNGBLZLALCGBOFC-LEAFIULHSA-N
XLogP7.04
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[5-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]urea with MolForge

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Related Compounds

US10399945, Example 50
CID 137422912
1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-phenyl-3-pyridinyl]urea
CID 137422929
US10399945, Example 15
CID 137422939
US10399945, Example 39
CID 137422942
US10399945, Example 59
CID 137422946
US10399945, Example 49
CID 137422947
US10399945, Example 44a
CID 137422956
US10399945, Example 53
CID 137422962
1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[6-[3-(hydroxymethyl)phenyl]-5-methyl-2-phenyl-3-pyridinyl]urea
CID 137422964
1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[6-(hydroxymethyl)-5-methyl-2-phenyl-3-pyridinyl]urea
CID 137422966
US10399945, Example 62
CID 137422969
US10399945, Example 17
CID 137422976

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[5-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]urea?
The IUPAC name of 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[5-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]urea (CID 137423023) is 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[5-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]urea.
What is the SMILES notation for 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[5-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]urea?
The canonical SMILES for 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[5-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]urea is Cc1cc(NC(=O)N[C@@H]2c3ccccc3C(C)(C)C[C@H]2O)c(-c2ccccc2)nc1-c1cncc(C(F)(F)F)c1.
What is the InChIKey of 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[5-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]urea?
The InChIKey is NGBLZLALCGBOFC-LEAFIULHSA-N. The full InChI is InChI=1S/C31H29F3N4O2/c1-18-13-24(36-29(40)38-28-22-11-7-8-12-23(22)30(2,3)15-25(28)39)27(19-9-5-4-6-10-19)37-26(18)20-14-21(17-35-16-20)31(32,33)34/h4-14,16-17,25,28,39H,15H2,1-3H3,(H2,36,38,40)/t25-,28-/m1/s1.
What are the key properties of 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[5-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]urea?
1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[5-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]urea has a molecular weight of 546.59 g/mol, XLogP of 7.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-[5-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]urea is sourced from PubChem (CID 137423023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).