N-[3-(4-bromophenyl)-1-oxo-1-(pyrrolidin-3-ylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C24H24BrF4N3O2 — CID 91249659

IUPACN-[3-(4-bromophenyl)-1-oxo-1-(pyrrolidin-3-ylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(NC1CCNC1)C(Cc1ccc(Br)cc1)NC(=O)C1(c2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C24H24BrF4N3O2/c25-16-4-1-14(2-5-16)11-20(21(33)31-17-7-10-30-13-17)32-22(34)23(8-9-23)18-6-3-15(12-19(18)26)24(27,28)29/h1-6,12,17,20,30H,7-11,13H2,(H,31,33)(H,32,34)
InChIKeyXJBXUOAXYZWTMZ-UHFFFAOYSA-N
MW542.37 g/mol
LogP3.84
Rot. Bonds7

About N-[3-(4-bromophenyl)-1-oxo-1-(pyrrolidin-3-ylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

N-[3-(4-bromophenyl)-1-oxo-1-(pyrrolidin-3-ylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 91249659) has the molecular formula C24H24BrF4N3O2 and a molecular weight of 542.37 g/mol. Its IUPAC name is N-[3-(4-bromophenyl)-1-oxo-1-(pyrrolidin-3-ylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromophenyl)-1-oxo-1-(pyrrolidin-3-ylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID91249659
Molecular FormulaC24H24BrF4N3O2
Molecular Weight542.37 g/mol
Exact Mass541.10
IUPAC NameN-[3-(4-bromophenyl)-1-oxo-1-(pyrrolidin-3-ylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(NC1CCNC1)C(Cc1ccc(Br)cc1)NC(=O)C1(c2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C24H24BrF4N3O2/c25-16-4-1-14(2-5-16)11-20(21(33)31-17-7-10-30-13-17)32-22(34)23(8-9-23)18-6-3-15(12-19(18)26)24(27,28)29/h1-6,12,17,20,30H,7-11,13H2,(H,31,33)(H,32,34)
InChIKeyXJBXUOAXYZWTMZ-UHFFFAOYSA-N
XLogP3.84
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.37
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromophenyl)-1-oxo-1-(pyrrolidin-3-ylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[3-(4-bromophenyl)-1-oxo-1-(pyrrolidin-3-ylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 91249659) is N-[3-(4-bromophenyl)-1-oxo-1-(pyrrolidin-3-ylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-(4-bromophenyl)-1-oxo-1-(pyrrolidin-3-ylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[3-(4-bromophenyl)-1-oxo-1-(pyrrolidin-3-ylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is O=C(NC1CCNC1)C(Cc1ccc(Br)cc1)NC(=O)C1(c2ccc(C(F)(F)F)cc2F)CC1.
What is the InChIKey of N-[3-(4-bromophenyl)-1-oxo-1-(pyrrolidin-3-ylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is XJBXUOAXYZWTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrF4N3O2/c25-16-4-1-14(2-5-16)11-20(21(33)31-17-7-10-30-13-17)32-22(34)23(8-9-23)18-6-3-15(12-19(18)26)24(27,28)29/h1-6,12,17,20,30H,7-11,13H2,(H,31,33)(H,32,34).
What are the key properties of N-[3-(4-bromophenyl)-1-oxo-1-(pyrrolidin-3-ylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
N-[3-(4-bromophenyl)-1-oxo-1-(pyrrolidin-3-ylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 542.37 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromophenyl)-1-oxo-1-(pyrrolidin-3-ylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 91249659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).