4-cyano-3-methyl-2-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide

C32H29N5O3 — CID 69427319

IUPAC4-cyano-3-methyl-2-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide
SMILESCc1c(C#N)ccc(C(N)=O)c1C1CCN(c2ccc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)C1
InChIInChI=1S/C32H29N5O3/c1-21-22(19-33)7-16-29(31(34)38)30(21)23-17-18-37(20-23)26-12-8-24(9-13-26)35-32(39)36-25-10-14-28(15-11-25)40-27-5-3-2-4-6-27/h2-16,23H,17-18,20H2,1H3,(H2,34,38)(H2,35,36,39)
InChIKeyNAMZCILUWIGUSX-UHFFFAOYSA-N
MW531.62 g/mol
LogP6.40
Rot. Bonds7

About 4-cyano-3-methyl-2-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide

4-cyano-3-methyl-2-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide (PubChem CID 69427319) has the molecular formula C32H29N5O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is 4-cyano-3-methyl-2-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-cyano-3-methyl-2-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide
PubChem CID69427319
Molecular FormulaC32H29N5O3
Molecular Weight531.62 g/mol
Exact Mass531.23
IUPAC Name4-cyano-3-methyl-2-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide
SMILESCc1c(C#N)ccc(C(N)=O)c1C1CCN(c2ccc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)C1
InChIInChI=1S/C32H29N5O3/c1-21-22(19-33)7-16-29(31(34)38)30(21)23-17-18-37(20-23)26-12-8-24(9-13-26)35-32(39)36-25-10-14-28(15-11-25)40-27-5-3-2-4-6-27/h2-16,23H,17-18,20H2,1H3,(H2,34,38)(H2,35,36,39)
InChIKeyNAMZCILUWIGUSX-UHFFFAOYSA-N
XLogP6.40
TPSA120.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(2-cyanophenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108992543
1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidine-2-carboxamide
CID 91807695
4-(fluoromethyl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide
CID 69431121
N-[4-(4-methoxypiperidin-1-yl)phenyl]-4-phenoxybenzamide
CID 90595819
2-(3-methyl-1,2-oxazol-5-yl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]propanamide
CID 69431819
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-fluoro-4-phenoxybenzamide
CID 21105606
(3R)-1-(4-phenoxyphenyl)pyrrolidin-3-amine
CID 51663674
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 56556326
1-[4-(2,6-dicyanophenoxy)phenyl]-3-phenylurea
CID 2805877
6-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
CID 118043277
4-(4-methylphenyl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 113111310
2-methyl-4-(3-phenylpyrrolidin-1-yl)benzonitrile
CID 81282496

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-methyl-2-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-cyano-3-methyl-2-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide (CID 69427319) is 4-cyano-3-methyl-2-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-cyano-3-methyl-2-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-cyano-3-methyl-2-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide is Cc1c(C#N)ccc(C(N)=O)c1C1CCN(c2ccc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)C1.
What is the InChIKey of 4-cyano-3-methyl-2-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide?
The InChIKey is NAMZCILUWIGUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O3/c1-21-22(19-33)7-16-29(31(34)38)30(21)23-17-18-37(20-23)26-12-8-24(9-13-26)35-32(39)36-25-10-14-28(15-11-25)40-27-5-3-2-4-6-27/h2-16,23H,17-18,20H2,1H3,(H2,34,38)(H2,35,36,39).
What are the key properties of 4-cyano-3-methyl-2-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide?
4-cyano-3-methyl-2-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide has a molecular weight of 531.62 g/mol, XLogP of 6.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-methyl-2-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 69427319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).