N-(2-amino-5-phenylphenyl)-4-[(3S)-3-(3,3,3-trifluoropropyl)pyrrolidin-1-yl]benzamide

C26H26F3N3O — CID 159822265

IUPACN-(2-amino-5-phenylphenyl)-4-[(3S)-3-(3,3,3-trifluoropropyl)pyrrolidin-1-yl]benzamide
SMILESNc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(N2CC[C@H](CCC(F)(F)F)C2)cc1
InChIInChI=1S/C26H26F3N3O/c27-26(28,29)14-12-18-13-15-32(17-18)22-9-6-20(7-10-22)25(33)31-24-16-21(8-11-23(24)30)19-4-2-1-3-5-19/h1-11,16,18H,12-15,17,30H2,(H,31,33)/t18-/m0/s1
InChIKeyCKFLOALMVLVYOZ-SFHVURJKSA-N
MW453.51 g/mol
LogP6.36
Rot. Bonds6

About N-(2-amino-5-phenylphenyl)-4-[(3S)-3-(3,3,3-trifluoropropyl)pyrrolidin-1-yl]benzamide

N-(2-amino-5-phenylphenyl)-4-[(3S)-3-(3,3,3-trifluoropropyl)pyrrolidin-1-yl]benzamide (PubChem CID 159822265) has the molecular formula C26H26F3N3O and a molecular weight of 453.51 g/mol. Its IUPAC name is N-(2-amino-5-phenylphenyl)-4-[(3S)-3-(3,3,3-trifluoropropyl)pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound NameN-(2-amino-5-phenylphenyl)-4-[(3S)-3-(3,3,3-trifluoropropyl)pyrrolidin-1-yl]benzamide
PubChem CID159822265
Molecular FormulaC26H26F3N3O
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC NameN-(2-amino-5-phenylphenyl)-4-[(3S)-3-(3,3,3-trifluoropropyl)pyrrolidin-1-yl]benzamide
SMILESNc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(N2CC[C@H](CCC(F)(F)F)C2)cc1
InChIInChI=1S/C26H26F3N3O/c27-26(28,29)14-12-18-13-15-32(17-18)22-9-6-20(7-10-22)25(33)31-24-16-21(8-11-23(24)30)19-4-2-1-3-5-19/h1-11,16,18H,12-15,17,30H2,(H,31,33)/t18-/m0/s1
InChIKeyCKFLOALMVLVYOZ-SFHVURJKSA-N
XLogP6.36
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-5-phenylphenyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide
CID 59737562
N-(2-amino-5-phenylphenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide
CID 59737305
2-[1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]ethylcarbamic acid
CID 67396623
N-(2-amino-5-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide
CID 167815058
[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(cyclopropylmethyl)carbamic acid
CID 69299626
N-(2-amino-5-thiophen-2-ylphenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide
CID 69101347
N-(5-amino-2-phenylphenyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide
CID 174590628
N-(2-amino-5-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)benzamide
CID 167931145
[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]phosphonic acid
CID 69002653
N-(2-amino-5-phenylphenyl)-5-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 134535517
N-(2-amino-5-phenylphenyl)-4-propan-2-ylbenzamide
CID 126707746
N-(2-amino-5-phenylphenyl)-4-azidobenzamide
CID 62706003

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-phenylphenyl)-4-[(3S)-3-(3,3,3-trifluoropropyl)pyrrolidin-1-yl]benzamide?
The IUPAC name of N-(2-amino-5-phenylphenyl)-4-[(3S)-3-(3,3,3-trifluoropropyl)pyrrolidin-1-yl]benzamide (CID 159822265) is N-(2-amino-5-phenylphenyl)-4-[(3S)-3-(3,3,3-trifluoropropyl)pyrrolidin-1-yl]benzamide.
What is the SMILES notation for N-(2-amino-5-phenylphenyl)-4-[(3S)-3-(3,3,3-trifluoropropyl)pyrrolidin-1-yl]benzamide?
The canonical SMILES for N-(2-amino-5-phenylphenyl)-4-[(3S)-3-(3,3,3-trifluoropropyl)pyrrolidin-1-yl]benzamide is Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(N2CC[C@H](CCC(F)(F)F)C2)cc1.
What is the InChIKey of N-(2-amino-5-phenylphenyl)-4-[(3S)-3-(3,3,3-trifluoropropyl)pyrrolidin-1-yl]benzamide?
The InChIKey is CKFLOALMVLVYOZ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H26F3N3O/c27-26(28,29)14-12-18-13-15-32(17-18)22-9-6-20(7-10-22)25(33)31-24-16-21(8-11-23(24)30)19-4-2-1-3-5-19/h1-11,16,18H,12-15,17,30H2,(H,31,33)/t18-/m0/s1.
What are the key properties of N-(2-amino-5-phenylphenyl)-4-[(3S)-3-(3,3,3-trifluoropropyl)pyrrolidin-1-yl]benzamide?
N-(2-amino-5-phenylphenyl)-4-[(3S)-3-(3,3,3-trifluoropropyl)pyrrolidin-1-yl]benzamide has a molecular weight of 453.51 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-phenylphenyl)-4-[(3S)-3-(3,3,3-trifluoropropyl)pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 159822265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).