2-(cyclopropylmethoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzamide

C29H36N4O3 — CID 137404595

IUPAC2-(cyclopropylmethoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzamide
SMILESCc1c(Cc2ccc(-c3cn(C)nn3)cc2)cc(C(=O)N[C@H]2CCCC[C@@H]2O)c(OCC2CC2)c1C
InChIInChI=1S/C29H36N4O3/c1-18-19(2)28(36-17-21-8-9-21)24(29(35)30-25-6-4-5-7-27(25)34)15-23(18)14-20-10-12-22(13-11-20)26-16-33(3)32-31-26/h10-13,15-16,21,25,27,34H,4-9,14,17H2,1-3H3,(H,30,35)/t25-,27-/m0/s1
InChIKeyBRGPXLLMLMKDFN-BDYUSTAISA-N
MW488.63 g/mol
LogP4.51
Rot. Bonds8

About 2-(cyclopropylmethoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzamide

2-(cyclopropylmethoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzamide (PubChem CID 137404595) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-(cyclopropylmethoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzamide
PubChem CID137404595
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name2-(cyclopropylmethoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzamide
SMILESCc1c(Cc2ccc(-c3cn(C)nn3)cc2)cc(C(=O)N[C@H]2CCCC[C@@H]2O)c(OCC2CC2)c1C
InChIInChI=1S/C29H36N4O3/c1-18-19(2)28(36-17-21-8-9-21)24(29(35)30-25-6-4-5-7-27(25)34)15-23(18)14-20-10-12-22(13-11-20)26-16-33(3)32-31-26/h10-13,15-16,21,25,27,34H,4-9,14,17H2,1-3H3,(H,30,35)/t25-,27-/m0/s1
InChIKeyBRGPXLLMLMKDFN-BDYUSTAISA-N
XLogP4.51
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(cyclopropylmethoxy)-N-[(3R,4S)-3-hydroxyoxan-4-yl]-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 156758782
2-methoxy-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 137404598
N-[(1R,2R)-2-hydroxycyclohexyl]-3,7-dimethyl-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzimidazole-4-carboxamide
CID 155133238
N-[(1S,2S)-2-hydroxycyclohexyl]-3,7-dimethyl-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzimidazole-4-carboxamide
CID 155125003
N-(2-hydroxycyclopentyl)-5-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-2-carboxamide
CID 146624273
N-[(1S,2S)-2-hydroxycyclohexyl]-5,6-dimethyl-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyridine-2-carboxamide
CID 129017580
3-fluoro-N-(2-hydroxycyclohexyl)-2-methoxy-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 137404593
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]thieno[2,3-b]pyridine-6-carboxamide
CID 150560056
3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one
CID 135309316
2-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
CID 137404589
3-[(1R,2R)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]quinazolin-4-one
CID 135309306
N-[(1R,2R)-2-hydroxycyclohexyl]-1,3-dimethylpyrazole-4-carboxamide
CID 104927400

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzamide?
The IUPAC name of 2-(cyclopropylmethoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzamide (CID 137404595) is 2-(cyclopropylmethoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-(cyclopropylmethoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzamide?
The canonical SMILES for 2-(cyclopropylmethoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzamide is Cc1c(Cc2ccc(-c3cn(C)nn3)cc2)cc(C(=O)N[C@H]2CCCC[C@@H]2O)c(OCC2CC2)c1C.
What is the InChIKey of 2-(cyclopropylmethoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzamide?
The InChIKey is BRGPXLLMLMKDFN-BDYUSTAISA-N. The full InChI is InChI=1S/C29H36N4O3/c1-18-19(2)28(36-17-21-8-9-21)24(29(35)30-25-6-4-5-7-27(25)34)15-23(18)14-20-10-12-22(13-11-20)26-16-33(3)32-31-26/h10-13,15-16,21,25,27,34H,4-9,14,17H2,1-3H3,(H,30,35)/t25-,27-/m0/s1.
What are the key properties of 2-(cyclopropylmethoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzamide?
2-(cyclopropylmethoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzamide has a molecular weight of 488.63 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 137404595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).