N-[2-[[1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C29H30F4N4O3 — CID 59556041

IUPACN-[2-[[1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN(C2CCC(F)(c3ccc(-c4ncco4)cc3)CC2)C1
InChIInChI=1S/C29H30F4N4O3/c30-28(21-6-4-19(5-7-21)27-34-13-15-40-27)11-8-24(9-12-28)37-14-10-23(18-37)36-25(38)17-35-26(39)20-2-1-3-22(16-20)29(31,32)33/h1-7,13,15-16,23-24H,8-12,14,17-18H2,(H,35,39)(H,36,38)
InChIKeyFRKMTAJBLYLQQP-UHFFFAOYSA-N
MW558.58 g/mol
LogP5.09
Rot. Bonds7

About N-[2-[[1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 59556041) has the molecular formula C29H30F4N4O3 and a molecular weight of 558.58 g/mol. Its IUPAC name is N-[2-[[1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID59556041
Molecular FormulaC29H30F4N4O3
Molecular Weight558.58 g/mol
Exact Mass558.23
IUPAC NameN-[2-[[1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN(C2CCC(F)(c3ccc(-c4ncco4)cc3)CC2)C1
InChIInChI=1S/C29H30F4N4O3/c30-28(21-6-4-19(5-7-21)27-34-13-15-40-27)11-8-24(9-12-28)37-14-10-23(18-37)36-25(38)17-35-26(39)20-2-1-3-22(16-20)29(31,32)33/h1-7,13,15-16,23-24H,8-12,14,17-18H2,(H,35,39)(H,36,38)
InChIKeyFRKMTAJBLYLQQP-UHFFFAOYSA-N
XLogP5.09
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 59556041) is N-[2-[[1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN(C2CCC(F)(c3ccc(-c4ncco4)cc3)CC2)C1.
What is the InChIKey of N-[2-[[1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FRKMTAJBLYLQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N4O3/c30-28(21-6-4-19(5-7-21)27-34-13-15-40-27)11-8-24(9-12-28)37-14-10-23(18-37)36-25(38)17-35-26(39)20-2-1-3-22(16-20)29(31,32)33/h1-7,13,15-16,23-24H,8-12,14,17-18H2,(H,35,39)(H,36,38).
What are the key properties of N-[2-[[1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 558.58 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[4-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59556041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).