N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide

C34H43N3O3 — CID 135329968

IUPACN-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnn(C5CC5)c4)c3)CC2)cc1C
InChIInChI=1S/C34H43N3O3/c1-23-18-28(12-17-33(23)40-2)25-8-6-24(7-9-25)21-36(34(39)26-10-15-32(38)16-11-26)31-5-3-4-27(19-31)29-20-35-37(22-29)30-13-14-30/h3-5,12,17-20,22,24-26,30,32,38H,6-11,13-16,21H2,1-2H3
InChIKeyRPBNLMPTFCTXRQ-UHFFFAOYSA-N
MW541.74 g/mol
LogP7.06
Rot. Bonds8

About N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide

N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (PubChem CID 135329968) has the molecular formula C34H43N3O3 and a molecular weight of 541.74 g/mol. Its IUPAC name is N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
PubChem CID135329968
Molecular FormulaC34H43N3O3
Molecular Weight541.74 g/mol
Exact Mass541.33
IUPAC NameN-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnn(C5CC5)c4)c3)CC2)cc1C
InChIInChI=1S/C34H43N3O3/c1-23-18-28(12-17-33(23)40-2)25-8-6-24(7-9-25)21-36(34(39)26-10-15-32(38)16-11-26)31-5-3-4-27(19-31)29-20-35-37(22-29)30-13-14-30/h3-5,12,17-20,22,24-26,30,32,38H,6-11,13-16,21H2,1-2H3
InChIKeyRPBNLMPTFCTXRQ-UHFFFAOYSA-N
XLogP7.06
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.74
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (CID 135329968) is N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnn(C5CC5)c4)c3)CC2)cc1C.
What is the InChIKey of N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is RPBNLMPTFCTXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O3/c1-23-18-28(12-17-33(23)40-2)25-8-6-24(7-9-25)21-36(34(39)26-10-15-32(38)16-11-26)31-5-3-4-27(19-31)29-20-35-37(22-29)30-13-14-30/h3-5,12,17-20,22,24-26,30,32,38H,6-11,13-16,21H2,1-2H3.
What are the key properties of N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 541.74 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 135329968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).