N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(4-morpholin-4-ylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide

C27H35FN4O4 — CID 146450451

IUPACN-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(4-morpholin-4-ylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3CCC(N4CCOCC4)CC3)n(C)c2C)ccc1F
InChIInChI=1S/C27H35FN4O4/c1-16-15-20(7-10-22(16)28)30-26(34)23-17(2)24(31(4)18(23)3)25(33)27(35)29-19-5-8-21(9-6-19)32-11-13-36-14-12-32/h7,10,15,19,21H,5-6,8-9,11-14H2,1-4H3,(H,29,35)(H,30,34)
InChIKeyRVQKTYQZGPOSPT-UHFFFAOYSA-N
MW498.60 g/mol
LogP3.28
Rot. Bonds6

About N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(4-morpholin-4-ylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide

N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(4-morpholin-4-ylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide (PubChem CID 146450451) has the molecular formula C27H35FN4O4 and a molecular weight of 498.60 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(4-morpholin-4-ylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(4-morpholin-4-ylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
PubChem CID146450451
Molecular FormulaC27H35FN4O4
Molecular Weight498.60 g/mol
Exact Mass498.26
IUPAC NameN-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(4-morpholin-4-ylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3CCC(N4CCOCC4)CC3)n(C)c2C)ccc1F
InChIInChI=1S/C27H35FN4O4/c1-16-15-20(7-10-22(16)28)30-26(34)23-17(2)24(31(4)18(23)3)25(33)27(35)29-19-5-8-21(9-6-19)32-11-13-36-14-12-32/h7,10,15,19,21H,5-6,8-9,11-14H2,1-4H3,(H,29,35)(H,30,34)
InChIKeyRVQKTYQZGPOSPT-UHFFFAOYSA-N
XLogP3.28
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(4-morpholin-4-ylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?
The IUPAC name of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(4-morpholin-4-ylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide (CID 146450451) is N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(4-morpholin-4-ylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(4-morpholin-4-ylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(4-morpholin-4-ylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide is Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3CCC(N4CCOCC4)CC3)n(C)c2C)ccc1F.
What is the InChIKey of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(4-morpholin-4-ylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?
The InChIKey is RVQKTYQZGPOSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O4/c1-16-15-20(7-10-22(16)28)30-26(34)23-17(2)24(31(4)18(23)3)25(33)27(35)29-19-5-8-21(9-6-19)32-11-13-36-14-12-32/h7,10,15,19,21H,5-6,8-9,11-14H2,1-4H3,(H,29,35)(H,30,34).
What are the key properties of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(4-morpholin-4-ylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(4-morpholin-4-ylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide has a molecular weight of 498.60 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(4-morpholin-4-ylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide is sourced from PubChem (CID 146450451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).