N-[3-cyclopentyl-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide

C29H33FN4O2 — CID 178157636

IUPACN-[3-cyclopentyl-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide
SMILESCC(C)(NC(=O)C(CC1CCCC1)NC(=O)c1cccc(Nc2ccncc2F)c1)c1ccccc1
InChIInChI=1S/C29H33FN4O2/c1-29(2,22-12-4-3-5-13-22)34-28(36)26(17-20-9-6-7-10-20)33-27(35)21-11-8-14-23(18-21)32-25-15-16-31-19-24(25)30/h3-5,8,11-16,18-20,26H,6-7,9-10,17H2,1-2H3,(H,31,32)(H,33,35)(H,34,36)
InChIKeyJFHRMCATPYJOHQ-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.69
Rot. Bonds9

About N-[3-cyclopentyl-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide

N-[3-cyclopentyl-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide (PubChem CID 178157636) has the molecular formula C29H33FN4O2 and a molecular weight of 488.61 g/mol. Its IUPAC name is N-[3-cyclopentyl-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide.

Molecular Properties

Compound NameN-[3-cyclopentyl-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide
PubChem CID178157636
Molecular FormulaC29H33FN4O2
Molecular Weight488.61 g/mol
Exact Mass488.26
IUPAC NameN-[3-cyclopentyl-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide
SMILESCC(C)(NC(=O)C(CC1CCCC1)NC(=O)c1cccc(Nc2ccncc2F)c1)c1ccccc1
InChIInChI=1S/C29H33FN4O2/c1-29(2,22-12-4-3-5-13-22)34-28(36)26(17-20-9-6-7-10-20)33-27(35)21-11-8-14-23(18-21)32-25-15-16-31-19-24(25)30/h3-5,8,11-16,18-20,26H,6-7,9-10,17H2,1-2H3,(H,31,32)(H,33,35)(H,34,36)
InChIKeyJFHRMCATPYJOHQ-UHFFFAOYSA-N
XLogP5.69
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyclopentyl-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide?
The IUPAC name of N-[3-cyclopentyl-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide (CID 178157636) is N-[3-cyclopentyl-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide.
What is the SMILES notation for N-[3-cyclopentyl-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide?
The canonical SMILES for N-[3-cyclopentyl-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide is CC(C)(NC(=O)C(CC1CCCC1)NC(=O)c1cccc(Nc2ccncc2F)c1)c1ccccc1.
What is the InChIKey of N-[3-cyclopentyl-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide?
The InChIKey is JFHRMCATPYJOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O2/c1-29(2,22-12-4-3-5-13-22)34-28(36)26(17-20-9-6-7-10-20)33-27(35)21-11-8-14-23(18-21)32-25-15-16-31-19-24(25)30/h3-5,8,11-16,18-20,26H,6-7,9-10,17H2,1-2H3,(H,31,32)(H,33,35)(H,34,36).
What are the key properties of N-[3-cyclopentyl-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide?
N-[3-cyclopentyl-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide has a molecular weight of 488.61 g/mol, XLogP of 5.69, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyclopentyl-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide is sourced from PubChem (CID 178157636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).