N-[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

C28H24F3N5O — CID 139942877

IUPACN-[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCC(Nc3ncccn3)C2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H24F3N5O/c29-28(30,31)20-8-6-19(7-9-20)24-4-1-2-5-25(24)26(37)34-21-10-12-23(13-11-21)36-17-14-22(18-36)35-27-32-15-3-16-33-27/h1-13,15-16,22H,14,17-18H2,(H,34,37)(H,32,33,35)
InChIKeyZQPWELXXNDDBQQ-UHFFFAOYSA-N
MW503.53 g/mol
LogP6.11
Rot. Bonds6

About N-[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 139942877) has the molecular formula C28H24F3N5O and a molecular weight of 503.53 g/mol. Its IUPAC name is N-[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID139942877
Molecular FormulaC28H24F3N5O
Molecular Weight503.53 g/mol
Exact Mass503.19
IUPAC NameN-[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCC(Nc3ncccn3)C2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H24F3N5O/c29-28(30,31)20-8-6-19(7-9-20)24-4-1-2-5-25(24)26(37)34-21-10-12-23(13-11-21)36-17-14-22(18-36)35-27-32-15-3-16-33-27/h1-13,15-16,22H,14,17-18H2,(H,34,37)(H,32,33,35)
InChIKeyZQPWELXXNDDBQQ-UHFFFAOYSA-N
XLogP6.11
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.53
LogP ≤ 56.11
H-Bond Donors ≤ 52
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

N-[4-[3-[[2-(ethylamino)-2-oxo-1-phenylethyl]amino]pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58741445
N-(cyclohexylmethyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazine-1-carboxamide
CID 59446808
N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 91268853
1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 155055732
ethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate
CID 58741368
ethyl 2-[[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoate
CID 58869909
N-[4-[[1-[2-oxo-1-phenyl-2-(propylamino)ethyl]pyrrolidin-3-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58741414
N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 24657539
methyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]piperidin-1-yl]acetate
CID 58741353
N-(6-piperazin-1-yl-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70001265
dimethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanedioate
CID 59127956
methyl 3-methyl-2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanoate
CID 59127999

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 139942877) is N-[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccc(N2CCC(Nc3ncccn3)C2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ZQPWELXXNDDBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O/c29-28(30,31)20-8-6-19(7-9-20)24-4-1-2-5-25(24)26(37)34-21-10-12-23(13-11-21)36-17-14-22(18-36)35-27-32-15-3-16-33-27/h1-13,15-16,22H,14,17-18H2,(H,34,37)(H,32,33,35).
What are the key properties of N-[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 503.53 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 139942877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).