N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride

C27H28ClF3N4O3 — CID 68871703

IUPACN-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1c(=O)oc2ccc(CN(Cc3cc(C#N)cc(C(F)(F)F)c3)C(=O)C3(CC4CC4)CCNC3)cc21
InChIInChI=1S/C27H27F3N4O3.ClH/c1-33-22-11-18(4-5-23(22)37-25(33)36)14-34(24(35)26(6-7-32-16-26)12-17-2-3-17)15-20-8-19(13-31)9-21(10-20)27(28,29)30;/h4-5,8-11,17,32H,2-3,6-7,12,14-16H2,1H3;1H
InChIKeyLKRBTBTXEKOHIO-UHFFFAOYSA-N
MW548.99 g/mol
LogP4.75
Rot. Bonds7

About N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride

N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 68871703) has the molecular formula C27H28ClF3N4O3 and a molecular weight of 548.99 g/mol. Its IUPAC name is N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride
PubChem CID68871703
Molecular FormulaC27H28ClF3N4O3
Molecular Weight548.99 g/mol
Exact Mass548.18
IUPAC NameN-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1c(=O)oc2ccc(CN(Cc3cc(C#N)cc(C(F)(F)F)c3)C(=O)C3(CC4CC4)CCNC3)cc21
InChIInChI=1S/C27H27F3N4O3.ClH/c1-33-22-11-18(4-5-23(22)37-25(33)36)14-34(24(35)26(6-7-32-16-26)12-17-2-3-17)15-20-8-19(13-31)9-21(10-20)27(28,29)30;/h4-5,8-11,17,32H,2-3,6-7,12,14-16H2,1H3;1H
InChIKeyLKRBTBTXEKOHIO-UHFFFAOYSA-N
XLogP4.75
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.99
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride with MolForge

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Related Compounds

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CID 171841391
CID 171841391
CID 177910549
CID 177910549
CID 178290326
CID 178290326
CID 42643902
CID 42643902
CID 42643904
CID 42643904
CID 42645311
CID 42645311
CID 42645313
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CID 68784530
CID 68784530

Frequently Asked Questions

What is the IUPAC name of N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride (CID 68871703) is N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride is Cl.Cn1c(=O)oc2ccc(CN(Cc3cc(C#N)cc(C(F)(F)F)c3)C(=O)C3(CC4CC4)CCNC3)cc21.
What is the InChIKey of N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is LKRBTBTXEKOHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3.ClH/c1-33-22-11-18(4-5-23(22)37-25(33)36)14-34(24(35)26(6-7-32-16-26)12-17-2-3-17)15-20-8-19(13-31)9-21(10-20)27(28,29)30;/h4-5,8-11,17,32H,2-3,6-7,12,14-16H2,1H3;1H.
What are the key properties of N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride?
N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 548.99 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 68871703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).