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

C40H52N4O4 — CID 135330592

IUPACN-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(NC(=O)C4CC(OC)C4)CC3)c3cccc(-c4cnn(C5CC5)c4)c3)CC2)cc1C
InChIInChI=1S/C40H52N4O4/c1-26-19-31(13-18-38(26)48-3)28-9-7-27(8-10-28)24-43(36-6-4-5-30(20-36)33-23-41-44(25-33)35-16-17-35)40(46)29-11-14-34(15-12-29)42-39(45)32-21-37(22-32)47-2/h4-6,13,18-20,23,25,27-29,32,34-35,37H,7-12,14-17,21-22,24H2,1-3H3,(H,42,45)
InChIKeyMNRVTMXPZRUAAR-UHFFFAOYSA-N
MW652.88 g/mol
LogP7.61
Rot. Bonds11

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

N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (PubChem CID 135330592) has the molecular formula C40H52N4O4 and a molecular weight of 652.88 g/mol. Its IUPAC name is N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
PubChem CID135330592
Molecular FormulaC40H52N4O4
Molecular Weight652.88 g/mol
Exact Mass652.40
IUPAC NameN-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(NC(=O)C4CC(OC)C4)CC3)c3cccc(-c4cnn(C5CC5)c4)c3)CC2)cc1C
InChIInChI=1S/C40H52N4O4/c1-26-19-31(13-18-38(26)48-3)28-9-7-27(8-10-28)24-43(36-6-4-5-30(20-36)33-23-41-44(25-33)35-16-17-35)40(46)29-11-14-34(15-12-29)42-39(45)32-21-37(22-32)47-2/h4-6,13,18-20,23,25,27-29,32,34-35,37H,7-12,14-17,21-22,24H2,1-3H3,(H,42,45)
InChIKeyMNRVTMXPZRUAAR-UHFFFAOYSA-N
XLogP7.61
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.88
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (CID 135330592) is N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(3-methoxycyclobutanecarbonyl)amino]-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-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCC(NC(=O)C4CC(OC)C4)CC3)c3cccc(-c4cnn(C5CC5)c4)c3)CC2)cc1C.
What is the InChIKey of N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is MNRVTMXPZRUAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N4O4/c1-26-19-31(13-18-38(26)48-3)28-9-7-27(8-10-28)24-43(36-6-4-5-30(20-36)33-23-41-44(25-33)35-16-17-35)40(46)29-11-14-34(15-12-29)42-39(45)32-21-37(22-32)47-2/h4-6,13,18-20,23,25,27-29,32,34-35,37H,7-12,14-17,21-22,24H2,1-3H3,(H,42,45).
What are the key properties of N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 652.88 g/mol, XLogP of 7.61, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-[(3-methoxycyclobutanecarbonyl)amino]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 135330592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).